Molecule card · MolClass #29314
26728476
26728476: 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
- 26728476Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29314
- InChIKey
- GIRVCVCBIKJTNX-VZUCSPMQSA-N
- Canonical SMILES
- C=CCNC(=O)ON=Cc1cc([N+](=O)[O-])sc1
- Standard InChI
- InChI=1S/C9H9N3O4S/c1-2-3-10-9(13)16-11-5-7-4-8(12(14)15)17-6-7/h2,4-6H,1,3H2,(H,10,13)/b11-5+
- Stored Murcko scaffold
- s1cccc1
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 255.252 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.923
- 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 · 26728476