Molecule card · MolClass #2865
138331-98-3
138331-98-3: 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
- 2865
- InChIKey
- CMLRUUHRGSJVMD-UHFFFAOYSA-N
- Canonical SMILES
- N#N=NCC1OC(O)C(O)C(O)C1(O)
- Standard InChI
- InChI=1S/C6H11N3O5/c7-9-8-1-2-3(10)4(11)5(12)6(13)14-2/h2-6,10-13H,1H2
- Stored Murcko scaffold
- O1CCCCC1
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 00352#288
- Muramic acid, N-acetyl#1649
- Streptozotocin#1836
- NOCAS_M535#3372
- 18883-66-4#4247
- 585-86-4#4573
- NOCAS_M395#6955
- 19200-30-7#7276
- 78113-36-7#7761
- 86334-95-4#8601
- 585-86-4#8740
- Streptozotocin#9249
- 11957504#9479
- 2121745#11650
- HMDB00901#24091
- HMDB03208#24093
- HMDB00830#24135
- HMDB12152#24319
- 104243011#25090
- 103735741#25150
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 139.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 205.169 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.886
- 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 · 138331-98-3