Molecule card · MolClass #151988
Cl.OCC1NCC(O)C1O
Cl.OCC1NCC(O)C1O: molecular structure, identifiers, source datasets and 21 saved model results in MolClass.
0 source records · 21 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 151988
- InChIKey
- PZGVJCJRMKIVLJ-UHFFFAOYSA-N
- Canonical SMILES
- Cl.OCC1NCC(O)C1O
- Standard InChI
- InChI=1S/C5H11NO3.ClH/c7-2-3-5(9)4(8)1-6-3;/h3-9H,1-2H2;1H
- Stored Murcko scaffold
- N1CCCC1
Registry normalization: IMPORTED_CDK_2_12. 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 00823#320
- LOPAC 00365#328
- LOPAC 00371#594
- 4399-80-8#2979
- NOCAS_M153#3002
- 56222-35-6#3066
- 123-75-1#3133
- 173106-65-5#5352
- 2154-68-9#6632
- 930-55-2#8459
- 24867492#9375
- 11953777#9496
- 10255#9691
- HMDB00725#23956
- HMDB02113#24040
- HMDB05764#24164
- 14719311#38180
- 24809030#39565
- 24806070#39653
- 7975283#40608
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-10-30
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-10-30
- Rotatable bonds
- 1
- CDK 2.12 · 2026-10-30
- Topological polar surface area
- 72.72 Ų
- CDK 2.12 · 2026-10-30
- Molecular weight
- 169.607 g/mol
- CDK 2.12 · 2026-10-30
- XLogP
- -0.174
- CDK 2.12 · 2026-10-30
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
- 94.4%
- Applicability domain
- In domain
- Scaffold similarity
- 100.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 96.0%
- Applicability domain
- In domain
- Scaffold similarity
- 91.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 55.9%
- Applicability domain
- In domain
- Scaffold similarity
- 76.8%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 97.4%
- Applicability domain
- In domain
- Scaffold similarity
- 95.8%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 72.6%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 99.7%
- Applicability domain
- In domain
- Scaffold similarity
- 51.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 57.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 64.0%
- Applicability domain
- In domain
- Scaffold similarity
- 95.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 72.9%
- Applicability domain
- In domain
- Scaffold similarity
- 95.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 93.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.4%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 55.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.3%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 90.1%
- Applicability domain
- In domain
- Scaffold similarity
- 95.8%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 96.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.9%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 87.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.3%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 53.4%
- Applicability domain
- In domain
- Scaffold similarity
- 64.8%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 63.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.0%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans+
- Model confidence
- 69.2%
- Applicability domain
- In domain
- Scaffold similarity
- 63.7%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.3%
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inactive
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 95.8%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 60.6%
- Applicability domain
- In domain
- Scaffold similarity
- 77.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.