Molecule card · MolClass #4898
162022-90-4
162022-90-4: 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
- 4898
- InChIKey
- SVRYJWKVKVSUSE-UHFFFAOYSA-N
- Canonical SMILES
- COc2nncc1cnccc12
- Standard InChI
- InChI=1S/C8H7N3O/c1-12-8-7-2-3-9-4-6(7)5-10-11-8/h2-5H,1H3
- Stored Murcko scaffold
- n1ncc2ccncc2c1
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.
- 253-53-2#2713
- 162022-91-5#2975
- 162022-92-6#4885
- 162022-89-1#4995
- 162022-93-7#6642
- 162022-88-0#7290
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 161.161 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.597
- 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.
Toxicity Benchmark
Dataset #5 · 162022-90-4