Molecule card · MolClass #40765
24821681
24821681: 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
- 24821681Mitochondrial Fusion · compound_name
- MolClass ID
- 40765
- InChIKey
- YMSWXZGMTLEYOX-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)CN1N=CC(=C(C1(=O))Br)N2CCOCC2
- Standard InChI
- InChI=1S/C11H14BrN3O3/c1-8(16)7-15-11(17)10(12)9(6-13-15)14-2-4-18-5-3-14/h6H,2-5,7H2,1H3
- Stored Murcko scaffold
- n1ncc(cc1)N2CCOCC2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.151 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.852
- 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 · 24821681