Molecular topology has been applied to find the new lead antimycotic compounds. Among the selected compounds stands out 3,3'-(4,4'-Biphenylene)bis(2,5-diphenyl-2H-tetrazolium chloride), Benztropine mesylate and Dicyclopentamethylenethiuram disulphide, with minimum inhibitory concentrations between 1.6 and 2 micrograms/mL.