Molecule card · MolClass #37914
24811391
24811391: 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
- 24811391Mitochondrial Fusion · compound_name
- MolClass ID
- 37914
- InChIKey
- BDWZKZLRIUWYJC-KHPPLWFESA-N
- Canonical SMILES
- CCOc1ccc2NC(c2(c1))=C(C(=C(Cl)Cl)Cl)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C12H9Cl3N2O3/c1-2-20-6-3-4-8-7(5-6)10(16-8)11(17(18)19)9(13)12(14)15/h3-5,16H,2H2,1H3/b11-10-
- Stored Murcko scaffold
- c1ccc2N[CH]c2c1
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.
- 24810883#30103
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.571 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.786
- 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 · 24811391