Molecule card · MolClass #19091
581
581: 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
- 19091
- InChIKey
- JHJNAYDSHWDOOX-UHFFFAOYSA-N
- Canonical SMILES
- NC(=N)Nc1ccc(cc1)NC(=O)c3cc2cc4ccccc4(cc2c(c3(O))Br)
- Standard InChI
- InChI=1S/C22H17BrN4O2/c23-19-17-10-13-4-2-1-3-12(13)9-14(17)11-18(20(19)28)21(29)26-15-5-7-16(8-6-15)27-22(24)25/h1-11,28H,(H,26,29)(H4,24,25,27)
- 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
- 2250#20702
- 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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 449.3 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.707
- 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 · 581