Molecule card · MolClass #19937
1449
1449: 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
- 19937
- InChIKey
- Not recorded
- Canonical SMILES
- NC(=N)c1cccc(c1)c4[nH]c(O)nc4(C(=O)Nc2ccc(cc2)c3ccccc3S(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.
- 1473#19961
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 6
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 196.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 476.51 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.734
- 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 · 1449