Molecule card · MolClass #41100
4256052
4256052: 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
- 4256052Mitochondrial Fusion · compound_name
- MolClass ID
- 41100
- InChIKey
- MMJZKJFVZSJXPP-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C=1CC(=O)N(C=1(C))c2cccc(c2)C(C)=O
- Standard InChI
- InChI=1S/C15H15NO4/c1-9-13(15(19)20-3)8-14(18)16(9)12-6-4-5-11(7-12)10(2)17/h4-7H,8H2,1-3H3
- Stored Murcko scaffold
- c1ccc(cc1)N2C=CC[CH]2
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
- 5
- 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
- 63.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.284 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.139
- 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 · 4256052