Molecule card · MolClass #20702
2250
2250: 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
- 20702
- InChIKey
- LIQBSSKISKBOEY-UHFFFAOYSA-N
- Canonical SMILES
- NC(=N)c1ccc(cc1)NC(=O)c2cc3cc4ccccc4(cc3(cc2(O)))
- Standard InChI
- InChI=1S/C22H17N3O2/c23-21(24)13-5-7-18(8-6-13)25-22(27)19-11-16-9-14-3-1-2-4-15(14)10-17(16)12-20(19)26/h1-12,26H,(H3,23,24)(H,25,27)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]c2ccc3cc4ccccc4cc3c2
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.
- 550#19060
- 572#19082
- 581#19091
- 2345#20793
- 4619#22957
- Cc1ccccc1NC(=O)c1ccc2c(=O)c3ccccc3c(=O)c2c1O#152786
- Oc1c(ccc2c(=O)c3ccccc3c(=O)c12)C(=O)Nc1cccc(Cl)c1#152821
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.158
- 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 · 2250