Molecule card · MolClass #44009
856916
856916: 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
- 856916Mitochondrial Fusion · compound_name
- MolClass ID
- 44009
- InChIKey
- QKHPWRLFCMGPBM-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CCNc1nc2CC(C)(C)OCc2(cc1(C#N))
- Standard InChI
- InChI=1S/C16H23N3O/c1-11(2)5-6-18-15-12(9-17)7-13-10-20-16(3,4)8-14(13)19-15/h7,11H,5-6,8,10H2,1-4H3,(H,18,19)
- Stored Murcko scaffold
- n1cccc2c1CCOC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.374 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.245
- 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 · 856916