Molecule card · MolClass #27505

26728590

26728590: 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: 26728590Antifungal Pump Inhibitors · compound_name
MolClass ID: 27505
InChIKey: KTYPSXVQHLOHKE-NTEUORMPSA-N
Canonical SMILES: CC(=NO)c1ccn(c1)S(=O)(=O)c2ccc(cc2)Cl
Standard InChI: InChI=1S/C12H11ClN2O3S/c1-9(14-16)10-6-7-15(8-10)19(17,18)12-4-2-11(13)3-5-12/h2-8,16H,1H3/b14-9+
Stored Murcko scaffold: S(c1ccccc1)n2cccc2

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.

49671320#27761
49671858#30627
CC(=NO)c1ccn(c1)S(=O)(=O)c1ccc(Cl)cc1#154282

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 80.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 298.747 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.83; 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 · 26728590