Molecule card · MolClass #5481
55556-88-2
55556-88-2: 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
- 5481
- InChIKey
- ZDRKXNMKZRFCCW-UHFFFAOYSA-N
- Canonical SMILES
- CC1CN(N=O)C(C)CN1(N=O)
- Standard InChI
- InChI=1S/C6H12N4O2/c1-5-3-10(8-12)6(2)4-9(5)7-11/h5-6H,3-4H2,1-2H3
- Stored Murcko scaffold
- N1CCNCC1
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 00340#276
- 140-31-8#2817
- 55380-34-2#3061
- 16339-07-4#3097
- 110-85-0#3622
- 140-79-4#3704
- 103-76-4#5107
- 106-58-1#6306
- 109-01-3#6780
- 5632-47-3#6853
- 55556-94-0#6925
- 7209-38-3#7372
- 861004#25846
- 24812862#29136
- 847984#39141
- 857762#47583
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 172.185 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.408
- 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 · 55556-88-2