Molecule card · MolClass #43739
22412440
22412440: 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
- 22412440Mitochondrial Fusion · compound_name
- MolClass ID
- 43739
- InChIKey
- SQFGIESILRVDDD-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(n1)NC(=O)C23(CCC(C2Br)(C(Br)Br)C3(C)(C))
- Standard InChI
- InChI=1S/C16H19Br3N2O/c1-9-5-4-6-10(20-9)21-13(22)16-8-7-15(11(16)17,12(18)19)14(16,2)3/h4-6,11-12H,7-8H2,1-3H3,(H,20,21,22)
- Stored Murcko scaffold
- n1ccccc1N[CH]C23CCC(C2)C3
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.
No other molecules currently have this stored scaffold.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 495.046 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.353
- 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 · 22412440