Molecule card · MolClass #32477

56463548

56463548: 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: 56463548Antifungal Pump Inhibitors · compound_name
MolClass ID: 32477
InChIKey: KVRQGMOSZKPBNS-FMHLWDFHSA-N
Canonical SMILES: CC2(CC(O)C3(O)(C=COC(OC1OC(CO)C(O)C(O)C1(O))C23))(OC(=O)C=Cc4ccccc4)
Standard InChI: InChI=1S/C24H30O11/c1-23(35-16(27)8-7-13-5-3-2-4-6-13)11-15(26)24(31)9-10-32-22(20(23)24)34-21-19(30)18(29)17(28)14(12-25)33-21/h2-10,14-15,17-22,25-26,28-31H,11-12H2,1H3/b8-7+/t14-,15-,17-,18+,19-,20-,21+,22+,23+,24-/m1/s1
Stored Murcko scaffold: O1C=CC2CCC(O[CH]C=Cc3ccccc3)C2C1OC4OCCCC4

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 175.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 494.489 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.648; 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 · 56463548