Molecule card · MolClass #41054
14730722
14730722: 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
- 14730722Mitochondrial Fusion · compound_name
- MolClass ID
- 41054
- InChIKey
- JBCYGVPTPDCNBG-UHFFFAOYSA-N
- Canonical SMILES
- CN2C(=O)C(=Nc1ccccc12)c3cc(ccc3(N))Br
- Standard InChI
- InChI=1S/C15H12BrN3O/c1-19-13-5-3-2-4-12(13)18-14(15(19)20)10-8-9(16)6-7-11(10)17/h2-8H,17H2,1H3
- Stored Murcko scaffold
- n1cc(nc2ccccc12)-c3ccccc3
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.
- 107027-31-6#3532
- 161697-02-5#6556
- 1523750#13110
- 1919043#13287
- 26670986#30117
- 49665658#31861
- 7972365#45996
- 24790244#46008
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.179 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.366
- 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 · 14730722