Molecule card · MolClass #29043
22414167
22414167: 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
- 22414167Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29043
- InChIKey
- JPYKVFHHQVGDDB-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1csc(NNC=O)n1
- Standard InChI
- InChI=1S/C7H9N3O3S/c1-2-13-6(12)5-3-14-7(9-5)10-8-4-11/h3-4H,2H2,1H3,(H,8,11)(H,9,10)
- Stored Murcko scaffold
- n1cscc1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 215.231 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.671
- 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 · 22414167