Molecule card · MolClass #20798
2350
2350: 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
- 20798
- InChIKey
- Not recorded
- Canonical SMILES
- Cc1ccc(cc1)S(=O)(=O)NC(=O)NCCC(=O)NC(Cc2c[nH]cn2)C(=O)Nc3ccc(cc3)S(=O)(=O)NN=C(N)N
- Standard InChI
- null
- Stored Murcko scaffold
- n1c[nH]cc1CC([CH]Nc2ccccc2)N[CH]CCN[CH]NSc3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 16
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 8
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 17
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 289.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 634.691 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.167
- 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 · 2350