Molecule card · MolClass #28008

56322601

56322601: 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: 56322601Antifungal Pump Inhibitors · compound_name
MolClass ID: 28008
InChIKey: CVXAFNPPFCWCEW-HQAIEHQPSA-N
Canonical SMILES: CC(O)C2CCC3C4CCC1CC(O)CCC1(C)C4(C(CC23(C))=NO)
Standard InChI: InChI=1S/C21H35NO3/c1-12(23)16-6-7-17-15-5-4-13-10-14(24)8-9-20(13,2)19(15)18(22-25)11-21(16,17)3/h12-17,19,23-25H,4-11H2,1-3H3/b22-18+/t12?,13-,14-,15-,16+,17-,19+,20-,21+/m0/s1
Stored Murcko scaffold: [CH]1CC2CCCC2C3CCC4CCCCC4C13

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.

LOPAC 01140#856
Alfadolone acetate#1943
Alfaxalone#1944
1045474#15198
CC(=O)OCC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC21C#155100
CC(=O)OCC(=O)C1(O)CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC21C#156202
CC(=O)OCC(=O)C1(O)CCC2C3CCC4CC(CCC4(C)C3C(=O)CC21C)OC(C)=O#156473

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 349.508 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.151; 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 · 56322601