Molecule card · MolClass #32144

17508798

17508798: 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: 17508798Antifungal Pump Inhibitors · compound_name
MolClass ID: 32144
InChIKey: XYBDVWYCNDIFCS-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CN3C(Nc1ccc(cc1C3(c2ccccc2))Br)c4ccccc4(O)
Standard InChI: InChI=1S/C24H23BrN2O3/c1-2-30-22(29)15-27-23(16-8-4-3-5-9-16)19-14-17(25)12-13-20(19)26-24(27)18-10-6-7-11-21(18)28/h3-14,23-24,26,28H,2,15H2,1H3
Stored Murcko scaffold: c1ccc(cc1)C2Nc3ccccc3C(N2)c4ccccc4

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.

3332-1138#24666
17511635#50494

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 61.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 467.355 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.252; 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 · 17508798