Molecule card · MolClass #40586
4257078
4257078: 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
- 4257078Mitochondrial Fusion · compound_name
- MolClass ID
- 40586
- InChIKey
- CSSSOHYFELMBPW-UHFFFAOYSA-N
- Canonical SMILES
- CCc2nn1cc(nc1s2)c3ccccc3
- Standard InChI
- InChI=1S/C12H11N3S/c1-2-11-14-15-8-10(13-12(15)16-11)9-6-4-3-5-7-9/h3-8H,2H2,1H3
- Stored Murcko scaffold
- n1csc2nc(cn12)-c3ccccc3
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.
- 3717520#46512
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 229.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.831
- 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 · 4257078