Molecule card · MolClass #3974
88492-34-6
88492-34-6: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 3974
- InChIKey
- IJZBHUWBMUCDEO-UHFFFAOYSA-N
- Canonical SMILES
- N#N=NCC(O)Cn2cnc1c(N)ncnc12
- Standard InChI
- InChI=1S/C8H10N8O/c9-7-6-8(12-3-11-7)16(4-13-6)2-5(17)1-14-15-10/h3-5,17H,1-2H2,(H2,9,11,12)
- Stored Murcko scaffold
- n1cnc2[nH]cnc2c1
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.
- LOPAC 00043#451
- LOPAC 01036#696
- theophylline#1242
- 22181-94-8#3047
- 7269-60-5#4738
- 700-00-5#4899
- 73-24-5#4953
- 5667-20-9#4981
- 58-55-9#5149
- 133762-79-5#5447
- 133762-85-3#5470
- 6112-76-1#5856
- 133762-81-9#6034
- 452-06-2#6207
- 938-55-6#6579
- 104789-46-0#6708
- 133762-83-1#7355
- 7269-57-0#7623
- 58-55-9#7676
- 73-24-5#7850
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 139.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 234.218 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.174
- 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 · 88492-34-6
Ames Categorization
Dataset #6 · 88492-34-6