ABSTRACT Cancer arises from the rapid growth of aberrant cells within the body. A range of treatment options are available, including surgery, radiation, hormone therapy, and more, for managing this perilous condition. Anticancer drugs encompassing alkylates and metabolites are employed in the treatment of this malignant ailment. Numerous studies indicate that the attributes of alkanes, such as their chemical structures, boiling points, melting points, flash points, vapor pressure, molar refraction, enthalpy, pH, and so forth, exhibit correlations with anticancer drugs. In this proposed study, five topological indices VL(G), , [VL(G)] 2 , , are discussed to assist researchers in comprehending the properties and reactions of 17 anticancer drugs: Amathaspiramid E, Aminopterin, Aspidostomide E, Carmustine, Caulibugulone E, Convolutamide A, Convolutamine F, Convolutamydine A, Daunorubicin, Deguelin, Melatonin, Minocycline, Perfragilin A, Podophyllotoxin, Pterocellin B, Raloxifene, and Tambjamine K. Furthermore, we delve into the Quantitative Structure–Property Relationship (QSPR) analysis of these five degree‐based topological indices using linear and multilinear regression analysis. Our findings demonstrate that three out of the five indices display a robust correlation with the physicochemical properties of anticancer drugs.