Molecule card · MolClass #42477
861016
861016: 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
- 861016Mitochondrial Fusion · compound_name
- MolClass ID
- 42477
- InChIKey
- GQXHWOTUMFLXAB-REZTVBANSA-N
- Canonical SMILES
- CCOc1ccc(cc1)C=NC34(CN2CN(CN(C2)C3)C4)
- Standard InChI
- InChI=1S/C16H22N4O/c1-2-21-15-5-3-14(4-6-15)7-17-16-8-18-11-19(9-16)13-20(10-16)12-18/h3-7H,2,8-13H2,1H3/b17-7+
- Stored Murcko scaffold
- N(=Cc1ccccc1)C23CN4CN(CN(C4)C2)C3
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.
- 7973027#32207
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 31.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.373 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.394
- 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 · 861016