Molecule card · MolClass #32238

26728654

26728654: 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: 26728654Antifungal Pump Inhibitors · compound_name
MolClass ID: 32238
InChIKey: JFFIYJZSMBSCPM-UHFFFAOYSA-N
Canonical SMILES: CNC(=O)c2ccc(c1cc(nn1(C))C(F)(F)F)s2
Standard InChI: InChI=1S/C11H10F3N3OS/c1-15-10(18)8-4-3-7(19-8)6-5-9(11(12,13)14)16-17(6)2/h3-5H,1-2H3,(H,15,18)
Stored Murcko scaffold: n1ccc([nH]1)-c2sccc2

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.

14730149#26896
24803471#41663
14730149#43438
14729920#43714

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: 75.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 289.278 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.522; 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 · 26728654