Molecule card · MolClass #22701
4352
4352: 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
- 22701
- InChIKey
- Not recorded
- Canonical SMILES
- NC(=N)c5ccc6[nH]cc(C(Cc1ccccc1)C(=O)Nc2ccc(cc2(F))n4cnc3ccccc34)c6(c5)
- Standard InChI
- null
- Stored Murcko scaffold
- n1cn(-c2ccc(cc2)N[CH]C(c3c[nH]c4ccccc43)Cc5ccccc5)c6ccccc16
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.
- 2930#21349
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 516.569 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.508
- 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 · 4352