Molecule card · MolClass #43878
856495
856495: 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
- 856495Mitochondrial Fusion · compound_name
- MolClass ID
- 43878
- InChIKey
- BAZVSMNPJJMILC-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)C(O)C(Oc1ccc(cc1)Cl)n2cncn2
- Standard InChI
- InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3
- Stored Murcko scaffold
- n1cnn(c1)COc2ccccc2
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.
- 3711264#44569
- CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1#156103
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
- 60.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.765 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.064
- 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 · 856495