Molecule card · MolClass #27144

22413258

22413258: 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: 22413258Antifungal Pump Inhibitors · compound_name
MolClass ID: 27144
InChIKey: ZEXKBKAYWZMNJG-SUZOORIFSA-N
Canonical SMILES: CC(=O)N4C3CC2C5CC=C1CC(O)CCC1(C)C5(CCC2(C)C34(C(C)=O))
Standard InChI: InChI=1S/C23H33NO3/c1-13(25)23-20(24(23)14(2)26)12-19-17-6-5-15-11-16(27)7-9-21(15,3)18(17)8-10-22(19,23)4/h5,16-20,27H,6-12H2,1-4H3/t16-,17?,18?,19?,20+,21-,22-,23+,24?/m0/s1
Stored Murcko scaffold: [N]1C2CC3C4CC=C5CCCCC5C4CCC3C12

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 371.514 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.862; 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 · 22413258