Molecule card · MolClass #11389
1913411
1913411: 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
- 11389
- InChIKey
- PYWHKPALRYQGHA-ONNFQVAWSA-N
- Canonical SMILES
- Nc2nnnn2(N=Cc1ccc(O)c(O)c1)
- Standard InChI
- InChI=1S/C8H8N6O2/c9-8-11-12-13-14(8)10-4-5-1-2-6(15)7(16)3-5/h1-4,15-16H,(H2,9,11,13)/b10-4+
- Stored Murcko scaffold
- n1ncn(n1)N=Cc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 220.188 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.995
- 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.
Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1913411