Molecule card · MolClass #42710
22401435
22401435: 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
- 22401435Mitochondrial Fusion · compound_name
- MolClass ID
- 42710
- InChIKey
- ZPKSASKOOWGXOQ-UHFFFAOYSA-N
- Canonical SMILES
- Nc3nnc(SCC(=O)NN2C(=O)NC1(CCCCC1)C2(=O))s3
- Standard InChI
- InChI=1S/C12H16N6O3S2/c13-9-15-16-11(23-9)22-6-7(19)17-18-8(20)12(14-10(18)21)4-2-1-3-5-12/h1-6H2,(H2,13,15)(H,14,21)(H,17,19)
- Stored Murcko scaffold
- n1nc(sc1)SC[CH]NN2[CH]NC3([CH]2)CCCCC3
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.
- 22406034#42731
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 183.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.426 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.75
- 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 · 22401435