Molecule card · MolClass #18700
184
184: 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
- 18700
- InChIKey
- KLVFDMVKNCAXRG-UHFFFAOYSA-N
- Canonical SMILES
- CSc1c(cc(C(=N)N)s1)c2nc(cs2)c3cccc(O)c3
- Standard InChI
- InChI=1S/C15H13N3OS3/c1-20-15-10(6-12(22-15)13(16)17)14-18-11(7-21-14)8-3-2-4-9(19)5-8/h2-7,19H,1H3,(H3,16,17)
- Stored Murcko scaffold
- n1c(scc1-c2ccccc2)-c3cscc3
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.
- 190#18706
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 164.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.482 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.982
- 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 · 184