Molecule card · MolClass #27271
14730595
14730595: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 14730595Antifungal Pump Inhibitors · compound_name14730595Mitochondrial Fusion · compound_name
- MolClass ID
- 27271
- InChIKey
- JOTHNPPFGOYORF-OCKHKDLRSA-N
- Canonical SMILES
- Oc2oc(C=NN=C(C[N+](=O)[O-])Nc1ccc(cc1)Cl)c3ccccc23
- Standard InChI
- InChI=1S/C17H13ClN4O4/c18-11-5-7-12(8-6-11)20-16(10-22(24)25)21-19-9-15-13-3-1-2-4-14(13)17(23)26-15/h1-9,23H,10H2,(H,20,21)/b19-9-
- Stored Murcko scaffold
- N(N=Cc1occ2ccccc12)=CNc3ccccc3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 113.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.763 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.788
- 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 · 14730595
Mitochondrial Fusion
Dataset #19 · 14730595