Molecule card · MolClass #50589
17508093
17508093: 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
- 17508093Mitochondrial Fusion · compound_name
- MolClass ID
- 50589
- InChIKey
- VKYLIJKMBHFFAO-UHFFFAOYSA-N
- Canonical SMILES
- CC1(CC1(Br)Br)(C(=O)N(Cc2ccccc2)Cc3ccccc3)
- Standard InChI
- InChI=1S/C19H19Br2NO/c1-18(14-19(18,20)21)17(23)22(12-15-8-4-2-5-9-15)13-16-10-6-3-7-11-16/h2-11H,12-14H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)CN([CH]C2CC2)Cc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 20.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 437.168 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.152
- 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 · 17508093