Molecule card · MolClass #43279
22403875
22403875: 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
- 22403875Mitochondrial Fusion · compound_name
- MolClass ID
- 43279
- InChIKey
- XSOJBIBLQOOXEN-MHWRWJLKSA-N
- Canonical SMILES
- C=CCN3C(=O)C(=Cc1cc(C)n(c1(C))c2cccnc2)C(=O)NC3=S
- Standard InChI
- InChI=1S/C19H18N4O2S/c1-4-8-22-18(25)16(17(24)21-19(22)26)10-14-9-12(2)23(13(14)3)15-6-5-7-20-11-15/h4-7,9-11H,1,8H2,2-3H3,(H,21,24,26)/b16-10+
- Stored Murcko scaffold
- n1cccc(c1)-n2ccc(C=C3[CH][N][CH]N[CH]3)c2
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.
No other molecules currently have this stored scaffold.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.439 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.505
- 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 · 22403875