Molecule card · MolClass #3395
55556-92-8
55556-92-8: 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
- 3395
- InChIKey
- KIUHZRUPPGAVPY-UHFFFAOYSA-N
- Canonical SMILES
- O=NN1CCC=CC1
- Standard InChI
- InChI=1S/C5H8N2O/c8-6-7-4-2-1-3-5-7/h1-2H,3-5H2
- Stored Murcko scaffold
- C1=CCCNC1
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 00178#111
- LOPAC 00169#118
- LOPAC 00591#505
- LOPAC 00594#514
- 55557-02-3#7155
- Br.CN1CCC=C(C1)C(=O)OCC#C#153660
- Br.COC(=O)C1CN(C)CCC=1#153667
- Cl.OC(=O)C1CCNCC=1#153858
- Cl.OC(=O)C1CNCCC=1#153860
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- 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
- 32.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 112.13 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.502
- 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 · 55556-92-8