Molecule card · MolClass #27761
49671320
49671320: 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
- 49671320Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27761
- InChIKey
- JPEMTZCCPMRZII-GXDHUFHOSA-N
- Canonical SMILES
- CS(=O)(=O)C(C#N)=Cc1cccn1S(=O)(=O)c2ccccc2
- Standard InChI
- InChI=1S/C14H12N2O4S2/c1-21(17,18)14(11-15)10-12-6-5-9-16(12)22(19,20)13-7-3-2-4-8-13/h2-10H,1H3/b14-10+
- 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.
- 26728590#27505
- 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
- 5
- 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
- 113.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.389 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.654
- 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 · 49671320