Summary: This study investigates the anticancer potential of tri-ruthenium (0) carbonyl clusters and their osmium analogs, focusing on metal-ligand bond stretching frequency and CO bond vibrational characteristics. Computational and in-silico analyses reveal that osmium derivatives exhibit enhanced drug activity due to optimized electronic interactions. By applying a property-based drug design (PBDD) framework, the study predicts key pharmacological parameters, offering insights into the rational design of transition metal-based chemotherapeutics for improved efficacy and stability in cancer treatment.