Molecule card · MolClass #45831
4264319
4264319: 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
- 4264319Mitochondrial Fusion · compound_name
- MolClass ID
- 45831
- InChIKey
- ZZBIMVWSMIMPGA-UHFFFAOYSA-N
- Canonical SMILES
- COCCSc2nnc(NS(=O)(=O)Cc1ccccc1)s2
- Standard InChI
- InChI=1S/C12H15N3O3S3/c1-18-7-8-19-12-14-13-11(20-12)15-21(16,17)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,13,15)
- Stored Murcko scaffold
- n1nc(sc1)NSCc2ccccc2
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.
- 14722669#35349
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 143.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.465 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.478
- 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 · 4264319