Molecule card · MolClass #34939

22400439

22400439: 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: 22400439Antifungal Pump Inhibitors · compound_name
MolClass ID: 34939
InChIKey: UDZDCHLEOPSIID-UHFFFAOYSA-N
Canonical SMILES: CC1CC(C)CN(C1)S(=O)(=O)c2cc(C(=O)O)c(Cl)s2
Standard InChI: InChI=1S/C12H16ClNO4S2/c1-7-3-8(2)6-14(5-7)20(17,18)10-4-9(12(15)16)11(13)19-10/h4,7-8H,3,5-6H2,1-2H3,(H,15,16)
Stored Murcko scaffold: s1cccc1SN2CCCCC2

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.

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 337.845 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.41; 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 · 22400439