Molecule card · MolClass #19368
863
863: 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
- 19368
- InChIKey
- Not recorded
- Canonical SMILES
- O=C(CN1C(=O)C(=NC=C1Cl)NCC(F)(F)c2ccccn2)NCc3ccccc3c4nn[nH]n4
- Standard InChI
- null
- Stored Murcko scaffold
- n1nc(n[nH]1)-c2ccccc2CN[CH]CN3C=CN=C([CH]3)NCCc4ncccc4
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.
- 3873#22242
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 10
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 141.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 501.877 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.567
- 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 · 863