Molecule card · MolClass #47263
24810112
24810112: 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
- 24810112Mitochondrial Fusion · compound_name
- MolClass ID
- 47263
- InChIKey
- BWPADOCCBNXFAX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(C[n+]2ccn(Cc1ccccc1)c2)c3ccc(cc3)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C18H16N3O3/c22-18(16-6-8-17(9-7-16)21(23)24)13-20-11-10-19(14-20)12-15-4-2-1-3-5-15/h1-11,14H,12-13H2/q+1
- Stored Murcko scaffold
- c1ccc(cc1)[CH]C[n+]2ccn(c2)Cc3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.841
- 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 · 24810112