Molecule card · MolClass #47772
22403551
22403551: 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
- 22403551Mitochondrial Fusion · compound_name
- MolClass ID
- 47772
- InChIKey
- HIWOOZPTDUQGQM-OQLLNIDSSA-N
- Canonical SMILES
- CC=2C=C(C)N(N=Cc1cccc(c1)[N+](=O)[O-])C(=O)C=2
- Standard InChI
- InChI=1S/C14H13N3O3/c1-10-6-11(2)16(14(18)7-10)15-9-12-4-3-5-13(8-12)17(19)20/h3-9H,1-2H3/b15-9+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N2[CH]C=CC=C2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.272 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.868
- 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.
Mitochondrial Fusion
Dataset #19 · 22403551