Molecule card · MolClass #50799
17432469
17432469: 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
- 17432469Mitochondrial Fusion · compound_name
- MolClass ID
- 50799
- InChIKey
- LGRVTQRSFAJKGX-UHFFFAOYSA-N
- Canonical SMILES
- CC(NC(=O)c1ccc(cc1)Br)c2ccc3CCCCc3(c2)
- Standard InChI
- InChI=1S/C19H20BrNO/c1-13(21-19(22)15-8-10-18(20)11-9-15)16-7-6-14-4-2-3-5-17(14)12-16/h6-13H,2-5H2,1H3,(H,21,22)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]NCc2ccc3c(c2)CCCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.272 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.923
- 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 · 17432469