Molecule card · MolClass #50108
22407378
22407378: 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
- 22407378Mitochondrial Fusion · compound_name
- MolClass ID
- 50108
- InChIKey
- DPUQSAMPPFOWOR-SFQUDFHCSA-N
- Canonical SMILES
- CCc2cccc(CC)c2(NC(=O)C(C#N)=Cc1ccccc1C(F)(F)F)
- Standard InChI
- InChI=1S/C21H19F3N2O/c1-3-14-9-7-10-15(4-2)19(14)26-20(27)17(13-25)12-16-8-5-6-11-18(16)21(22,23)24/h5-12H,3-4H2,1-2H3,(H,26,27)/b17-12+
- Stored Murcko scaffold
- c1ccc(cc1)C=C[CH]Nc2ccccc2
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 01199#986
- LOPAC 00430#1065
- LOPAC 01230#1111
- SB-366791#2086
- Tranilast#2357
- 1913380#11370
- 1921540#13563
- 1922489#13628
- 4100-0663#24698
- 22405639#50145
- JP 00319#66577
- BTB 05131#80832
- O=C(C=Cc1ccc(Cl)cc1)Nc1cccc(Cl)c1#150812
- N#CC(=Cc1c(Cl)cccc1Cl)C(=O)Nc1ccc(F)cc1F#151762
- COc1ccc(C=CC(=O)Nc2cccc(c2)C(F)(F)F)cc1#152326
- Oc1ccc(cc1O)C=C(C#N)C(=O)Nc1ccccc1#153782
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.384 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.211
- 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 · 22407378