Molecule card · MolClass #51691
14730691
14730691: 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
- 14730691Mitochondrial Fusion · compound_name
- MolClass ID
- 51691
- InChIKey
- NNEVMBDBIWBOIP-UHFFFAOYSA-N
- Canonical SMILES
- CC4(C)(CC1CC(C)(CN1c3ncnc2ccc(cc23)Br)C4)
- Standard InChI
- InChI=1S/C18H22BrN3/c1-17(2)7-13-8-18(3,9-17)10-22(13)16-14-6-12(19)4-5-15(14)20-11-21-16/h4-6,11,13H,7-10H2,1-3H3
- Stored Murcko scaffold
- n1cnc(c2ccccc12)N3CC4CCCC3C4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.292 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.729
- 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 · 14730691