Molecule card · MolClass #3622
110-85-0
110-85-0: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
3 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 103493338Liver Toxcicity · compound_name
- MolClass ID
- 3622
- InChIKey
- GLUUGHFHXGJENI-UHFFFAOYSA-N
- Canonical SMILES
- C1CNCCN1
- Standard InChI
- InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2
- 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
- 140-79-4#3704
- 103-76-4#5107
- 55556-88-2#5481
- 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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 24.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 86.136 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.772
- 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.
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 98.4%
- Applicability domain
- In domain
- Scaffold similarity
- 84.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 71.8%
- Applicability domain
- In domain
- Scaffold similarity
- 83.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 61.7%
- Applicability domain
- In domain
- Scaffold similarity
- 73.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 97.4%
- Applicability domain
- In domain
- Scaffold similarity
- 55.2%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 68.4%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 99.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 92.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 86.0%
- Applicability domain
- In domain
- Scaffold similarity
- 80.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 82.9%
- Applicability domain
- In domain
- Scaffold similarity
- 91.1%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 99.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.0%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 92.9%
- Applicability domain
- In domain
- Scaffold similarity
- 67.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Toxicity Benchmark
Dataset #5 · 110-85-0
Ames Categorization
Dataset #6 · 110-85-0
Liver Toxcicity
Dataset #17 · 103493338