Molecule card · MolClass #19961
1473
1473: 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
- 19961
- InChIKey
- Not recorded
- Canonical SMILES
- Cc2[nH]c(c1cccc(c1)C(=N)N)c(n2)C(=O)Nc3ccc(cc3)c4ccccc4S(N)(=O)=O
- Standard InChI
- null
- Stored Murcko scaffold
- n1c[nH]c(c1[CH]Nc2ccc(cc2)-c3ccccc3)-c4ccccc4
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.
- 1449#19937
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 176.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 474.537 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.884
- 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 · 1473