Molecule card · MolClass #52037
4263308
4263308: 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
- 4263308Mitochondrial Fusion · compound_name
- MolClass ID
- 52037
- InChIKey
- QFEUCLCZWJRKAG-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)c3ccc(OCc1nc(no1)c2ccccn2)c(c3)Br
- Standard InChI
- InChI=1S/C18H18BrN3O2/c1-18(2,3)12-7-8-15(13(19)10-12)23-11-16-21-17(22-24-16)14-6-4-5-9-20-14/h4-10H,11H2,1-3H3
- Stored Murcko scaffold
- n1oc(nc1-c2ncccc2)COc3ccccc3
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.
- 863563#52314
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.259 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.238
- 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 · 4263308