Molecule card · MolClass #52419
857496
857496: 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
- 857496Mitochondrial Fusion · compound_name
- MolClass ID
- 52419
- InChIKey
- BVVGHABCKLTFML-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C2C(=O)NCC2(c1ccccc1)
- Standard InChI
- InChI=1S/C12H13NO3/c1-16-12(15)10-9(7-13-11(10)14)8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3,(H,13,14)
- Stored Murcko scaffold
- c1ccc(cc1)C2C[CH]NC2
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 219.237 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.98
- 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 · 857496