Molecule card · MolClass #35536

17517285

17517285: 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: 17517285Antifungal Pump Inhibitors · compound_name
MolClass ID: 35536
InChIKey: PKHVOFNUEMSLGY-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1S(=O)(=O)N(C)Cc2ccccc2)C(=O)NCc3ccc4OCOc4(c3)
Standard InChI: InChI=1S/C24H24N2O6S/c1-26(15-17-6-4-3-5-7-17)33(28,29)23-13-19(9-11-21(23)30-2)24(27)25-14-18-8-10-20-22(12-18)32-16-31-20/h3-13H,14-16H2,1-2H3,(H,25,27)
Stored Murcko scaffold: O1c2ccc(cc2OC1)CN[CH]c3cccc(SNCc4ccccc4)c3

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 468.524 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.339; 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 · 17517285