Molecule card · MolClass #32603

24786367

24786367: 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: 24786367Antifungal Pump Inhibitors · compound_name
MolClass ID: 32603
InChIKey: JSCQFXIASPPGKB-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(Cc4c(CO1)sc3c4(C(N)=NC(N3(Cc2ccccc2))=S))
Standard InChI: InChI=1S/C18H19N3OS2/c1-18(2)8-12-13(10-22-18)24-16-14(12)15(19)20-17(23)21(16)9-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H2,19,20,23)
Stored Murcko scaffold: N1=Cc2c(sc3c2CCOC3)N([CH]1)Cc4ccccc4

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 357.496 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.825; 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 · 24786367