Molecule card · MolClass #21208
2780
2780: 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
- 21208
- InChIKey
- Not recorded
- Canonical SMILES
- Nc1[nH]ccc2nc(cc12)CN3CCN(CC3(=O))S(=O)(=O)c5cc4ccc(cc4s5)Cl
- Standard InChI
- null
- Stored Murcko scaffold
- n1c-2cc[nH]cc2cc1CN3[CH]CN(Sc4sc5ccccc5c4)CC3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 149.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 475.974 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.436
- 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 · 2780