Molecule card · MolClass #27557

46501224

46501224: 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: 46501224Antifungal Pump Inhibitors · compound_name
MolClass ID: 27557
InChIKey: YJJXCOSDPIJFJR-UHFFFAOYSA-N
Canonical SMILES: CC(C)=CCc2c(O)c(CC=C(C)C)c3CCc1cc(O)c(O)cc1c3(c2(O))
Standard InChI: InChI=1S/C24H28O4/c1-13(2)5-8-17-16-10-7-15-11-20(25)21(26)12-19(15)22(16)24(28)18(23(17)27)9-6-14(3)4/h5-6,11-12,25-28H,7-10H2,1-4H3
Stored Murcko scaffold: c1ccc2c(c1)-c3ccccc3CC2

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.

5329-87-3#8430
69533-68-2#8766

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 380.478 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.159; 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 · 46501224