Molecule card · MolClass #19029
517
517: 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
- MolClass ID
- 19029
- InChIKey
- MTUMEHVZFHMVGX-UHFFFAOYSA-N
- Canonical SMILES
- COC(=N)NS(=O)(=O)c1cccs1
- Standard InChI
- InChI=1S/C6H8N2O3S2/c1-11-6(7)8-13(9,10)5-3-2-4-12-5/h2-4H,1H3,(H2,7,8)
- Stored Murcko scaffold
- s1cccc1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 220.272 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.658
- 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.
Thrombin Molecule Binding
Dataset #14 · 517