Molecule card · MolClass #5470
133762-85-3
133762-85-3: 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
- 5470
- InChIKey
- ZJRQBYLYOPZHAF-UHFFFAOYSA-N
- Canonical SMILES
- CSc2ncnc1c2(ncn1(CC(O)CN=N#N))
- Standard InChI
- InChI=1S/C9H11N7OS/c1-18-9-7-8(11-4-12-9)16(5-13-7)3-6(17)2-14-15-10/h4-6,17H,2-3H2,1H3
- 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
- 88492-34-6#3974
- 7269-60-5#4738
- 700-00-5#4899
- 73-24-5#4953
- 5667-20-9#4981
- 58-55-9#5149
- 133762-79-5#5447
- 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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 138.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 265.296 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.254
- 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 · 133762-85-3