Molecule card · MolClass #34665

24804996

24804996: 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: 24804996Antifungal Pump Inhibitors · compound_name
MolClass ID: 34665
InChIKey: GRXBURXHFVDQEI-JMVBYTIWSA-N
Canonical SMILES: CN3c1ccccc1C(C)(C)C3(=CC=C2C(=O)NC(=S)S2)
Standard InChI: InChI=1S/C16H16N2OS2/c1-16(2)10-6-4-5-7-11(10)18(3)13(16)9-8-12-14(19)17-15(20)21-12/h4-9H,1-3H3,(H,17,19,20)/b12-8-,13-9-
Stored Murcko scaffold: S1[CH]N[CH]C1=CC=C2Nc3ccccc3C2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 316.444 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.928; 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 · 24804996