Molecule card · MolClass #22417
4057
4057: 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
- 22417
- InChIKey
- Not recorded
- Canonical SMILES
- COc1ccc(cc1)n7nc(c2nnn[nH]2)c6CCN(c3ccc(cc3)c5ccccc5(CN4CCC(O)C4))C(=O)c67
- Standard InChI
- null
- Stored Murcko scaffold
- n1n[nH]c(n1)-c2nn(-c3ccccc3)c4[CH]N(c5ccc(cc5)-c6ccccc6CN7CCCC7)CCc24
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 125.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 562.623 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.699
- 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 · 4057