Molecule card · MolClass #19135
625
625: 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
- 19135
- InChIKey
- Not recorded
- Canonical SMILES
- NC(=N)c3ccc(O)c(CCCNC(=O)c1ccc(cc1)c2ncc[nH]2)c3
- Standard InChI
- null
- Stored Murcko scaffold
- n1cc[nH]c1-c2ccc(cc2)[CH]NCCCc3ccccc3
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.
- 359#18872
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 127.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.414 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.75
- 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 · 625