Molecule card · MolClass #43939
4260084
4260084: 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
- 4260084Mitochondrial Fusion · compound_name
- MolClass ID
- 43939
- InChIKey
- CHDAGBHZYVVCSR-UHFFFAOYSA-N
- Canonical SMILES
- CCCc3nnc(NC1=NS(=O)(=O)c2ccccc12)s3
- Standard InChI
- InChI=1S/C12H12N4O2S2/c1-2-5-10-14-15-12(19-10)13-11-8-6-3-4-7-9(8)20(17,18)16-11/h3-4,6-7H,2,5H2,1H3,(H,13,15,16)
- Stored Murcko scaffold
- n1nc(sc1)Nc2nsc3ccccc23
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.
- 14746323#37974
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.382 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.986
- 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 · 4260084