Molecule card · MolClass #29797

56323955

56323955: 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: 56323955Antifungal Pump Inhibitors · compound_name
MolClass ID: 29797
InChIKey: UDKABVSQKJNZBH-DWNQPYOZSA-N
Canonical SMILES: CC(=O)OC2(C(C)=O)(C(=C)CC1C3C=C(C)C4=CC(=O)CCC4(C)(C3(CCC12(C))))
Standard InChI: InChI=1S/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h11,13,19-20,22H,2,7-10,12H2,1,3-6H3/t19-,20+,22+,23-,24+,25+/m1/s1
Stored Murcko scaffold: C=1[CH]CCC2C1C=CC3C4C[CH]CC4CCC32

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.

CC(=O)OC1(C(C)=O)C(=C)CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C#156532

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.52 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.795; 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 · 56323955