Molecule card · MolClass #27434

49649444

49649444: 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: 49649444Antifungal Pump Inhibitors · compound_name
MolClass ID: 27434
InChIKey: YYJQALYDDZZWSF-UHFFFAOYSA-N
Canonical SMILES: CC(=O)C25(CCCCC5(CC1C3CC(C)C4(O)(CC(=O)CCC4(C)(C3(CCC12(C))))))
Standard InChI: InChI=1S/C26H40O3/c1-16-13-20-21(24(4)11-8-19(28)15-26(16,24)29)9-12-23(3)22(20)14-18-7-5-6-10-25(18,23)17(2)27/h16,18,20-22,29H,5-15H2,1-4H3
Stored Murcko scaffold: [CH]1CCC2C(C1)CCC3C2CCC4C5CCCCC5CC43

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 54.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 400.595 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.528; 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 · 49649444