Molecule card · MolClass #31871

3711765

3711765: 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: 3711765Antifungal Pump Inhibitors · compound_name
MolClass ID: 31871
InChIKey: KFBVOBSSVMIIJU-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)C3CCc4nc(NC(=O)Cc1cn2ccsc2(n1))sc4(C3)
Standard InChI: InChI=1S/C18H22N4OS2/c1-18(2,3)11-4-5-13-14(8-11)25-16(20-13)21-15(23)9-12-10-22-6-7-24-17(22)19-12/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,20,21,23)
Stored Murcko scaffold: n1c(sc2c1CCCC2)N[CH]Cc3nc4sccn4c3

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 374.526 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.403; 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 · 3711765