Molecule card · MolClass #45694
863853
863853: 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
- 863853Mitochondrial Fusion · compound_name
- MolClass ID
- 45694
- InChIKey
- HIAPSGXVDOYTJH-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2N=C(CC(=O)N(C)c2(c1))c3ccccc3
- Standard InChI
- InChI=1S/C17H16N2O2/c1-19-16-10-13(21-2)8-9-14(16)18-15(11-17(19)20)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
- Stored Murcko scaffold
- [N]1[CH]CC(=Nc2ccccc12)c3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.149
- 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 · 863853