Molecule card · MolClass #34422

49644346

49644346: 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: 49644346Antifungal Pump Inhibitors · compound_name
MolClass ID: 34422
InChIKey: BKBSRADQVWKQDO-QBFSEMIESA-N
Canonical SMILES: CCN3c1ccccc1SC3(=C2C(=O)N(NC(C)=O)C(=S)S2)
Standard InChI: InChI=1S/C14H13N3O2S3/c1-3-16-9-6-4-5-7-10(9)21-13(16)11-12(19)17(14(20)22-11)15-8(2)18/h4-7H,3H2,1-2H3,(H,15,18)/b13-11-
Stored Murcko scaffold: [N]1[CH]SC([CH]1)=C2Sc3ccccc3N2

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.

3117679#17159
CN1C(Sc2ccc(Cl)cc12)=C1SC(=S)N(CC=C)C1=O#151064

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 135.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 351.471 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.796; 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 · 49644346