Molecule card · MolClass #26601

26659321

26659321: 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: 26659321Antifungal Pump Inhibitors · compound_name
MolClass ID: 26601
InChIKey: KOTWEQVEQLAXFH-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(C)n([n+]1)c3ccc(Oc2ccccc2)c(c3)S(=O)(=O)[O-]
Standard InChI: InChI=1S/C17H16N2O4S/c1-12-10-13(2)19(18-12)14-8-9-16(17(11-14)24(20,21)22)23-15-6-4-3-5-7-15/h3-11H,1-2H3,(H,20,21,22)
Stored Murcko scaffold: O(c1ccccc1)c2ccc(cc2)-n3ccc[nH+]3

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 344.387 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.442; 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 · 26659321