Molecule card · MolClass #47318
856242
856242: 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
- 856242Mitochondrial Fusion · compound_name
- MolClass ID
- 47318
- InChIKey
- AFWMXBISGGOHMG-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2=C(C)NC(=O)C2(CC(=O)Nc1ccccc1)
- Standard InChI
- InChI=1S/C16H18N2O4/c1-3-22-16(21)14-10(2)17-15(20)12(14)9-13(19)18-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3,(H,17,20)(H,18,19)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]CC2C=CN[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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.326 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.093
- 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 · 856242