Molecule card · MolClass #45800
7968941
7968941: 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
- 7968941Mitochondrial Fusion · compound_name
- MolClass ID
- 45800
- InChIKey
- JPDACWGXZJYCTI-UHFFFAOYSA-N
- Canonical SMILES
- COc3cccc(CNC(=O)c1cc2ccccn2(n1))c3
- Standard InChI
- InChI=1S/C16H15N3O2/c1-21-14-7-4-5-12(9-14)11-17-16(20)15-10-13-6-2-3-8-19(13)18-15/h2-10H,11H2,1H3,(H,17,20)
- Stored Murcko scaffold
- n1c([CH]NCc2ccccc2)cc3ccccn13
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.31 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.528
- 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 · 7968941