Molecule card · MolClass #44444
22413654
22413654: 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
- 22413654Mitochondrial Fusion · compound_name
- MolClass ID
- 44444
- InChIKey
- VLQKBQAJLIVXJZ-FOWTUZBSSA-N
- Canonical SMILES
- Cc1ccc(cc1)NN=C(C(C)=O)Sc2nncn2(C)
- Standard InChI
- InChI=1S/C13H15N5OS/c1-9-4-6-11(7-5-9)15-16-12(10(2)19)20-13-17-14-8-18(13)3/h4-8,15H,1-3H3/b16-12+
- Stored Murcko scaffold
- n1nc(SC=NNc2ccccc2)[nH]c1
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.
- 22413423#42284
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 97.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.635
- 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 · 22413654