Molecule card · MolClass #50005
22408783
22408783: 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
- 22408783Mitochondrial Fusion · compound_name
- MolClass ID
- 50005
- InChIKey
- CSOPNPSCICYWKO-DTQAZKPQSA-N
- Canonical SMILES
- CCN(CC)c1ccc(cc1)C=C(C#N)c2ccccn2
- Standard InChI
- InChI=1S/C18H19N3/c1-3-21(4-2)17-10-8-15(9-11-17)13-16(14-19)18-7-5-6-12-20-18/h5-13H,3-4H2,1-2H3/b16-13+
- Stored Murcko scaffold
- n1ccccc1C=Cc2ccccc2
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.
- LOPAC 01229#1089
- SIB 1893#2076
- 1920019#13438
- 26664822#34737
- PD 00103#81112
- N#CC(=Cc1ccc(C(F)(F)F)cc1)c1ccccn1#151815
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 277.364 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.767
- 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 · 22408783