Molecule card · MolClass #20697
2245
2245: 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
- 20697
- InChIKey
- PDIGNHUONMVTCD-UHFFFAOYSA-N
- Canonical SMILES
- NC(=N)c1ccc(cc1)NC(=O)c3cccc(c2ccccc2)c3(O)
- Standard InChI
- InChI=1S/C20H17N3O2/c21-19(22)14-9-11-15(12-10-14)23-20(25)17-8-4-7-16(18(17)24)13-5-2-1-3-6-13/h1-12,24H,(H3,21,22)(H,23,25)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]c2cccc(c2)-c3ccccc3
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.
- 2249#20701
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.566
- 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 · 2245