Molecule card · MolClass #31040

24836147

24836147: 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: 24836147Antifungal Pump Inhibitors · compound_name
MolClass ID: 31040
InChIKey: YSHRQMHIUFOHJH-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C3=C(C)N=C1CC(C)(C)CC(O)=C1C3(c2ccc(O)c(c2)OCC)
Standard InChI: InChI=1S/C23H29NO5/c1-6-28-18-10-14(8-9-16(18)25)20-19(22(27)29-7-2)13(3)24-15-11-23(4,5)12-17(26)21(15)20/h8-10,20,25-26H,6-7,11-12H2,1-5H3
Stored Murcko scaffold: N=1C=CC(c2ccccc2)C3=CCCCC13

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.

7974925#29707
860420#52373

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: 88.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 399.481 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.169; 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 · 24836147