Molecule card · MolClass #6955
NOCAS_M395
NOCAS_M395: 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
- 6955
- InChIKey
- MQBUJITXOYJSLR-UHFFFAOYSA-N
- Canonical SMILES
- O=NN(CC(=O)O)CC1(O)(OCC(O)C(O)C1(O))
- Standard InChI
- InChI=1S/C8H14N2O8/c11-4-2-18-8(16,7(15)6(4)14)3-10(9-17)1-5(12)13/h4,6-7,11,14-16H,1-3H2,(H,12,13)
- 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
- 138331-98-3#2865
- NOCAS_M535#3372
- 18883-66-4#4247
- 585-86-4#4573
- 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
- 5
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 160.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.206 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -4.729
- 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 · NOCAS_M395