Molecule card · MolClass #25943

22412438

22412438: 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: 22412438Antifungal Pump Inhibitors · compound_name
MolClass ID: 25943
InChIKey: JELAKEHTKUBQNW-WSOQBUGOSA-N
Canonical SMILES: C=C4CC3C6CCC2(OCOC12(COCO1))(C6(C)(C(O)CC3C5(C)(CCC(=O)C=C45)))
Standard InChI: InChI=1S/C24H32O6/c1-14-8-16-17-5-7-23(24(30-13-28-23)11-27-12-29-24)22(17,3)20(26)10-19(16)21(2)6-4-15(25)9-18(14)21/h9,16-17,19-20,26H,1,4-8,10-13H2,2-3H3/t16?,17?,19?,20?,21-,22+,23+,24?/m0/s1
Stored Murcko scaffold: O1COC2(OCOC32CCC4C5C[CH]C6=C[CH]CCC6C5CCC43)C1

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.508 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.471; 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 · 22412438