Molecule card · MolClass #48497
3714847
3714847: 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
- 3714847Mitochondrial Fusion · compound_name
- MolClass ID
- 48497
- InChIKey
- SUAKWCHQNYJWGV-UHFFFAOYSA-N
- Canonical SMILES
- CSC=2NC(=O)CC(c1cccc(c1)Br)C=2(C#N)
- Standard InChI
- InChI=1S/C13H11BrN2OS/c1-18-13-11(7-15)10(6-12(17)16-13)8-3-2-4-9(14)5-8/h2-5,10H,6H2,1H3,(H,16,17)
- Stored Murcko scaffold
- c1ccc(cc1)C2C=CN[CH]C2
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.209 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.314
- 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 · 3714847