Molecule card · MolClass #35530

22406439

22406439: 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: 22406439Antifungal Pump Inhibitors · compound_name
MolClass ID: 35530
InChIKey: KGHRGXMKUIMXRD-UHFFFAOYSA-N
Canonical SMILES: Cc3cccc(C)c3(NC(=O)COC(=O)CCc1ccc(cc1)S(=O)(=O)N2CCCCC2)
Standard InChI: InChI=1S/C24H30N2O5S/c1-18-7-6-8-19(2)24(18)25-22(27)17-31-23(28)14-11-20-9-12-21(13-10-20)32(29,30)26-15-4-3-5-16-26/h6-10,12-13H,3-5,11,14-17H2,1-2H3,(H,25,27)
Stored Murcko scaffold: O([CH]CCc1ccc(SN2CCCCC2)cc1)C[CH]Nc3ccccc3

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 458.572 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.081; 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 · 22406439