Molecule card · MolClass #44233
17387878
17387878: 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
- 17387878Mitochondrial Fusion · compound_name
- MolClass ID
- 44233
- InChIKey
- BGDYMHYJKFPRND-UHFFFAOYSA-N
- Canonical SMILES
- CCn1cc(c(n1)C(=O)Nc2ccc(cn2)Br)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C11H10BrN5O3/c1-2-16-6-8(17(19)20)10(15-16)11(18)14-9-4-3-7(12)5-13-9/h3-6H,2H2,1H3,(H,13,14,18)
- Stored Murcko scaffold
- n1ccccc1N[CH]c2n[nH]cc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.133 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.4
- 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 · 17387878