Molecule card · MolClass #28871
26662230
26662230: 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
- 26662230Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28871
- InChIKey
- CWZOQHRJEBPZED-MZTCIMCMSA-N
- Canonical SMILES
- COC(=O)CC=NNC1=NC(=O)C(=CC(=O)O)S1
- Standard InChI
- InChI=1S/C9H9N3O5S/c1-17-7(15)2-3-10-12-9-11-8(16)5(18-9)4-6(13)14/h3-4H,2H2,1H3,(H,13,14)(H,11,12,16)/b5-4-,10-3+
- 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
- 8
- 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
- 142.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.251 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.664
- 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 · 26662230