Molecule card · MolClass #28152

22415344

22415344: 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: 22415344Antifungal Pump Inhibitors · compound_name
MolClass ID: 28152
InChIKey: MHXKZCNHVYKVPQ-UHFFFAOYSA-N
Canonical SMILES: CC4(C)(CC1CC(C)(CN1C(=O)C23(CCC(C)(C(=O)C2)C3(C)(C)))C4)
Standard InChI: InChI=1S/C21H33NO2/c1-17(2)9-14-10-19(5,12-17)13-22(14)16(24)21-8-7-20(6,15(23)11-21)18(21,3)4/h14H,7-13H2,1-6H3
Stored Murcko scaffold: [CH](N1CC2CCCC1C2)C34C[CH]C(CC3)C4

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 37.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 331.493 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.594; 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 · 22415344