Molecule card · MolClass #42721
24808979
24808979: 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
- 24808979Mitochondrial Fusion · compound_name
- MolClass ID
- 42721
- InChIKey
- CMYYHKKZCOCYBL-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)C2(CCCN2(C(=O)c1ccccc1Br))(c3ccccc3)
- Standard InChI
- InChI=1S/C18H17BrN2O2/c19-15-10-5-4-9-14(15)16(22)21-12-6-11-18(21,17(20)23)13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2,(H2,20,23)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]N2CCCC2c3ccccc3
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
- 4
- 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
- 63.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.244 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.193
- 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 · 24808979