Molecule card · MolClass #34753

26662493

26662493: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 26662493Antifungal Pump Inhibitors · compound_name
MolClass ID: 34753
InChIKey: VPRHBGRMVPOWOV-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)CSc2nnc(CCNC(=O)OC(C)(C)C)o2
Standard InChI: InChI=1S/C17H23N3O3S/c1-12-5-7-13(8-6-12)11-24-16-20-19-14(22-16)9-10-18-15(21)23-17(2,3)4/h5-8H,9-11H2,1-4H3,(H,18,21)
Stored Murcko scaffold: n1nc(oc1)SCc2ccccc2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

24802748#34676
863128#52326
862668#52334

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 349.45 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.61; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 26662493