Molecule card · MolClass #20196
1722
1722: 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
- 20196
- InChIKey
- YRAFBVUQILDIDH-VOTSOKGWSA-N
- Canonical SMILES
- NC(=N)c2ccc3cc(C=Cc1ccccc1)ccc3(c2)
- Standard InChI
- InChI=1S/C19H16N2/c20-19(21)18-11-10-16-12-15(8-9-17(16)13-18)7-6-14-4-2-1-3-5-14/h1-13H,(H3,20,21)/b7-6+
- Stored Murcko scaffold
- c1ccc(cc1)C=Cc2ccc3ccccc3c2
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.
- 2916#21335
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.344 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.532
- 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 · 1722