Molecule card · MolClass #48221
4259542
4259542: 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
- 4259542Mitochondrial Fusion · compound_name
- MolClass ID
- 48221
- InChIKey
- PSYSJSXLGUDYNJ-UHFFFAOYSA-N
- Canonical SMILES
- CCOc4ccccc4(OCc3nn2c(COc1ccccc1)nnc2s3)
- Standard InChI
- InChI=1S/C19H18N4O3S/c1-2-24-15-10-6-7-11-16(15)26-13-18-22-23-17(20-21-19(23)27-18)12-25-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3
- Stored Murcko scaffold
- n1nc(n2nc(sc12)COc3ccccc3)COc4ccccc4
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.438 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.505
- 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 · 4259542