Molecule card · MolClass #29956
24823663
24823663: 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
- 24823663Antifungal Pump Inhibitors · compound_name24823663Mitochondrial Fusion · compound_name
- MolClass ID
- 29956
- InChIKey
- WBICTMFPYISFRO-ONEGZZNKSA-N
- Canonical SMILES
- Oc2nc(O)c(c(C=Cc1cccnc1)n2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C11H8N4O4/c16-10-9(15(18)19)8(13-11(17)14-10)4-3-7-2-1-5-12-6-7/h1-6H,(H2,13,14,16,17)/b4-3+
- Stored Murcko scaffold
- n1cnc(cc1)C=Cc2cnccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 260.206 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.172
- 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 · 24823663
Mitochondrial Fusion
Dataset #19 · 24823663