Molecule card · MolClass #20655
2194
2194: 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
- 20655
- InChIKey
- Not recorded
- Canonical SMILES
- NC(=N)c1ccc2[nH]c(cc2(c1))C(Cc3ccccc3(F))c4ccccc4(F)
- Standard InChI
- null
- Stored Murcko scaffold
- c1ccc(cc1)CC(c2ccccc2)c3cc4ccccc4[nH]3
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.
- 170#18686
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.415 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.531
- 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 · 2194