Molecule card · MolClass #44899
4265430
4265430: 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
- 4265430Mitochondrial Fusion · compound_name
- MolClass ID
- 44899
- InChIKey
- JNFUVUMHVIBJRM-UHFFFAOYSA-N
- Canonical SMILES
- O=C4C5ON(c1ccc(cc1)Br)C(c2cccnc2)C5(C(=O)N4(C3CCCCC3))
- Standard InChI
- InChI=1S/C22H22BrN3O3/c23-15-8-10-17(11-9-15)26-19(14-5-4-12-24-13-14)18-20(29-26)22(28)25(21(18)27)16-6-2-1-3-7-16/h4-5,8-13,16,18-20H,1-3,6-7H2
- Stored Murcko scaffold
- n1cccc(c1)C2N(OC3[CH]N([CH]C32)C4CCCCC4)c5ccccc5
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
- 4
- 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
- 62.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 456.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.319
- 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 · 4265430