Molecule card · MolClass #22890
4550
4550: 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
- 22890
- InChIKey
- Not recorded
- Canonical SMILES
- CC4=CN=C(NCCc1ccccn1)C(=O)N4(CC(=O)NCc2ccc3[nH]ccc3(n2))
- Standard InChI
- null
- Stored Murcko scaffold
- N=1C=CN([CH]C1NCCc2ncccc2)C[CH]NCc3nc4cc[nH]c4cc3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 417.465 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.474
- 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 · 4550