Molecule card · MolClass #18994
481
481: 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
- 18994
- InChIKey
- KOFPTIINQKYLRU-UHFFFAOYSA-N
- Canonical SMILES
- NC(=N)NS(=O)(=O)c1cccs1
- Standard InChI
- InChI=1S/C5H7N3O2S2/c6-5(7)8-12(9,10)4-2-1-3-11-4/h1-3H,(H4,6,7,8)
- 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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 132.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 205.26 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.074
- 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 · 481