Molecule card · MolClass #29564

24707837

24707837: 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: 24707837Antifungal Pump Inhibitors · compound_name
MolClass ID: 29564
InChIKey: RFFHSBOCCUWNEY-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)n2ccc(n2)OC(=O)c3cccs3
Standard InChI: InChI=1S/C15H12N2O4S2/c1-11-4-6-12(7-5-11)23(19,20)17-9-8-14(16-17)21-15(18)13-3-2-10-22-13/h2-10H,1H3
Stored Murcko scaffold: n1c(O[CH]c2sccc2)ccn1Sc3ccccc3

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.

4249135#42774
844213#47188

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 114.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 348.4 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.97; 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 · 24707837