Molecule card · MolClass #23169
4843
4843: 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
- 23169
- InChIKey
- Not recorded
- Canonical SMILES
- NC(=N)c1ccc2oc(cc2(c1))C(=O)N3CCN(CC3)C(=O)COc4ccc(cc4)OCC(=O)Nc5ccc(cc5)c6c[nH]cn6
- Standard InChI
- null
- Stored Murcko scaffold
- n1c[nH]cc1-c2ccc(cc2)N[CH]COc3ccc(OC[CH]N4CCN([CH]c5oc6ccccc6c5)CC4)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 13
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 179.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 621.644 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.923
- 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 · 4843