Molecule card · MolClass #42927
14742783
14742783: 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
- 14742783Mitochondrial Fusion · compound_name
- MolClass ID
- 42927
- InChIKey
- JNPHGJCWXCZFFW-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)NC(=O)C3CC(=O)NC=2CC(C)(C)CC(=O)C=23
- Standard InChI
- InChI=1S/C19H22N2O4/c1-19(2)9-14-17(15(22)10-19)13(8-16(23)21-14)18(24)20-11-4-6-12(25-3)7-5-11/h4-7,13H,8-10H2,1-3H3,(H,20,24)(H,21,23)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]C2C=3[CH]CCCC3N[CH]C2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.019
- 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 · 14742783