Molecule card · MolClass #52076
4261444
4261444: 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
- 4261444Mitochondrial Fusion · compound_name
- MolClass ID
- 52076
- InChIKey
- REWBPNPSPSCWLS-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1cn(C(=O)OC)c2ccccc12
- Standard InChI
- InChI=1S/C12H11NO4/c1-16-11(14)9-7-13(12(15)17-2)10-6-4-3-5-8(9)10/h3-7H,1-2H3
- Stored Murcko scaffold
- [N]1C=Cc2ccccc12
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 233.221 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.571
- 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 · 4261444