Molecule card · MolClass #49951
22410530
22410530: 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
- 22410530Mitochondrial Fusion · compound_name
- MolClass ID
- 49951
- InChIKey
- UNNYCIADIRNASM-BULSJCKZSA-N
- Canonical SMILES
- CN=C2N(N=Cc1ccccc1(O))C(=CS2)c3cccs3
- Standard InChI
- InChI=1S/C15H13N3OS2/c1-16-15-18(12(10-21-15)14-7-4-8-20-14)17-9-11-5-2-3-6-13(11)19/h2-10,19H,1H3/b16-15-,17-9+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N2[CH]SC=C2c3sccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.416 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.749
- 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 · 22410530