Molecule card · MolClass #52325
863319
863319: 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
- 863319Mitochondrial Fusion · compound_name
- MolClass ID
- 52325
- InChIKey
- BXEYNVPEAPCUBT-UHFFFAOYSA-N
- Canonical SMILES
- CC1CC(C)CN(C1)c2ncc3C(=O)CC(Cc3(n2))c4ccccc4
- Standard InChI
- InChI=1S/C21H25N3O/c1-14-8-15(2)13-24(12-14)21-22-11-18-19(23-21)9-17(10-20(18)25)16-6-4-3-5-7-16/h3-7,11,14-15,17H,8-10,12-13H2,1-2H3
- Stored Murcko scaffold
- n1cc2[CH]CC(c3ccccc3)Cc2nc1N4CCCCC4
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.
- 862471#35469
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.443 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.624
- 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 · 863319