Molecule card · MolClass #35520

57268168

57268168: 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: 57268168Antifungal Pump Inhibitors · compound_name
MolClass ID: 35520
InChIKey: WRXWYFLQJVLMNZ-UHFFFAOYSA-N
Canonical SMILES: COc3ccc(CCC(=O)Nc1cc(ccc1N(C)C)S(=O)(=O)N2CCCCC2)cc3
Standard InChI: InChI=1S/C23H31N3O4S/c1-25(2)22-13-12-20(31(28,29)26-15-5-4-6-16-26)17-21(22)24-23(27)14-9-18-7-10-19(30-3)11-8-18/h7-8,10-13,17H,4-6,9,14-16H2,1-3H3,(H,24,27)
Stored Murcko scaffold: S(c1cccc(c1)N[CH]CCc2ccccc2)N3CCCCC3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 445.577 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.05; 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 · 57268168