Molecule card · MolClass #32052
26728837
26728837: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 26728837Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32052
- InChIKey
- HCXNJVHGPIZWRV-XNTDXEJSSA-N
- Canonical SMILES
- CN(C)n2cccc2(C=C(C#N)S(=O)(=O)c1ccc(cc1)Cl)
- Standard InChI
- InChI=1S/C15H14ClN3O2S/c1-18(2)19-9-3-4-13(19)10-15(11-17)22(20,21)14-7-5-12(16)6-8-14/h3-10H,1-2H3/b15-10+
- Stored Murcko scaffold
- S(C=Cc1ccc[nH]1)c2ccccc2
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.
- 4255628#48441
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.81 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.52
- 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.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 26728837