Molecule card · MolClass #38050
4245597
4245597: 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
- 4245597Mitochondrial Fusion · compound_name
- MolClass ID
- 38050
- InChIKey
- JYXKSLQGTFWYIY-UHFFFAOYSA-N
- Canonical SMILES
- NN2C=NN(Cc1ccccc1)C2=S
- Standard InChI
- InChI=1S/C9H10N4S/c10-12-7-11-13(9(12)14)6-8-4-2-1-3-5-8/h1-5,7H,6,10H2
- Stored Murcko scaffold
- n1cnn(c1)Cc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 206.269 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.8
- 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 · 4245597