Molecule card · MolClass #39566
856364
856364: 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
- 856364Mitochondrial Fusion · compound_name
- MolClass ID
- 39566
- InChIKey
- DWSFSUMEOQVZMV-UHFFFAOYSA-N
- Canonical SMILES
- C2CCc3ncc(c1cccc(c1)Br)n3(CC2)
- Standard InChI
- InChI=1S/C14H15BrN2/c15-12-6-4-5-11(9-12)13-10-16-14-7-2-1-3-8-17(13)14/h4-6,9-10H,1-3,7-8H2
- Stored Murcko scaffold
- n1cc(-c2ccccc2)n3c1CCCCC3
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
- 1
- 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
- 17.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.186 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.723
- 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 · 856364