Molecule card · MolClass #42791
22402134
22402134: 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
- 22402134Mitochondrial Fusion · compound_name
- MolClass ID
- 42791
- InChIKey
- RUCICBAZXJIJNB-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ccc3nc(NC(=O)CSC1=NN=CC(=O)N1(N))sc3(c2)
- Standard InChI
- InChI=1S/C13H12N6O2S2/c1-7-2-3-8-9(4-7)23-12(16-8)17-10(20)6-22-13-18-15-5-11(21)19(13)14/h2-5H,6,14H2,1H3,(H,16,17,20)
- Stored Murcko scaffold
- n1nc(ncc1)SC[CH]Nc2nc3ccccc3s2
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.
- 17514775#33724
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 166.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.013
- 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 · 22402134