Molecule card · MolClass #29232

26666489

26666489: 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: 26666489Antifungal Pump Inhibitors · compound_name
MolClass ID: 29232
InChIKey: QFLMQIMVEYAESD-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)c1cc[n+](cc1)C=3C(=O)c4ccccc4(C(=O)C=3([N-]S(=O)(=O)c2ccccc2))
Standard InChI: InChI=1S/C25H22N2O4S/c1-25(2,3)17-13-15-27(16-14-17)22-21(26-32(30,31)18-9-5-4-6-10-18)23(28)19-11-7-8-12-20(19)24(22)29/h4-16H,1-3H3
Stored Murcko scaffold: [N-](Sc1ccccc1)c2cc3ccccc3cc2-[n+]4ccccc4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 446.52 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.13; 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 · 26666489