Molecule card · MolClass #19059
549
549: 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
- 19059
- InChIKey
- HOUDNYGGJUAPIS-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cccc(C(=O)Nc1ccc(cc1)NC(=N)N)c2(O)
- Standard InChI
- InChI=1S/C15H16N4O2/c1-9-3-2-4-12(13(9)20)14(21)18-10-5-7-11(8-6-10)19-15(16)17/h2-8,20H,1H3,(H,18,21)(H4,16,17,19)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]Nc2ccccc2
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.
View all molecules with this scaffold →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
- 284.314 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.603
- 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 · 549