Molecule card · MolClass #48193
24809984
24809984: 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
- 24809984Mitochondrial Fusion · compound_name
- MolClass ID
- 48193
- InChIKey
- UCFRNGOVUCOFOV-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1cc2ncc(cn2(n1))Br)N3CCCCC3
- Standard InChI
- InChI=1S/C12H13BrN4O/c13-9-7-14-11-6-10(15-17(11)8-9)12(18)16-4-2-1-3-5-16/h6-8H,1-5H2
- Stored Murcko scaffold
- n1cccn2nc(cc12)[CH]N3CCCCC3
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.
- 22400460#38171
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
- 50.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.162 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.666
- 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 · 24809984