Molecule card · MolClass #39463
14724377
14724377: 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
- 14724377Mitochondrial Fusion · compound_name
- MolClass ID
- 39463
- InChIKey
- BXKKSKWXIFDYRX-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)N3CCc2c(N)c4cc(ccc4(nc23))Br
- Standard InChI
- InChI=1S/C18H16BrN3/c1-11-3-2-4-13(9-11)22-8-7-14-17(20)15-10-12(19)5-6-16(15)21-18(14)22/h2-6,9-10H,7-8H2,1H3,(H2,20,21)
- Stored Murcko scaffold
- n1c2ccccc2cc3c1N(c4ccccc4)CC3
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
- 3
- 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
- 42.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.244 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.012
- 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 · 14724377