Molecule card · MolClass #40128
4256140
4256140: 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
- 4256140Mitochondrial Fusion · compound_name
- MolClass ID
- 40128
- InChIKey
- SOHPEZROJBRCCS-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cc1cccs1)Nc2nncs2
- Standard InChI
- InChI=1S/C8H7N3OS2/c12-7(4-6-2-1-3-13-6)10-8-11-9-5-14-8/h1-3,5H,4H2,(H,10,11,12)
- Stored Murcko scaffold
- n1nc(sc1)N[CH]Cc2sccc2
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.
- 24808065#46025
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 225.293 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.526
- 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 · 4256140