Molecule card · MolClass #32267

24806732

24806732: 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: 24806732Antifungal Pump Inhibitors · compound_name
MolClass ID: 32267
InChIKey: FKWMXABZWMTISA-UHFFFAOYSA-N
Canonical SMILES: COc2cccc1c2(nc(C)c(CC=C(Cl)Cl)c1Cl)
Standard InChI: InChI=1S/C14H12Cl3NO/c1-8-9(6-7-12(15)16)13(17)10-4-3-5-11(19-2)14(10)18-8/h3-5,7H,6H2,1-2H3
Stored Murcko scaffold: n1cccc2ccccc12

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 22.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 316.611 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.73; 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 · 24806732