Molecule card · MolClass #155989
OCCN1CC(O)C(O)C(O)C1CO
OCCN1CC(O)C(O)C(O)C1CO: 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
- 155989
- InChIKey
- IBAQFPQHRJAVAV-UHFFFAOYSA-N
- Canonical SMILES
- OCCN1CC(O)C(O)C(O)C1CO
- Standard InChI
- InChI=1S/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2
- Stored Murcko scaffold
- N1CCCCC1
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 00592#11
- LOPAC 00866#395
- LOPAC 00597#640
- LOPAC 01032#705
- LOPAC 00375#764
- LOPAC 01141#866
- LOPAC 00387#890
- LOPAC 00596#948
- (cis-) Nanophine#1831
- 100-75-4#2863
- 57541-73-8#3049
- 2226-96-2#3085
- 55556-85-9#3725
- 55556-93-9#4284
- 14691-88-4#4445
- 65445-61-6#4980
- 13603-07-1#5810
- 65445-60-5#5847
- 2564-83-2#6012
- 15104-03-7#6476
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-11-02
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-11-02
- Rotatable bonds
- 3
- CDK 2.12 · 2026-11-02
- Topological polar surface area
- 104.39 Ų
- CDK 2.12 · 2026-11-02
- Molecular weight
- 207.225 g/mol
- CDK 2.12 · 2026-11-02
- XLogP
- -2.257
- CDK 2.12 · 2026-11-02
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
- 100.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 96.0%
- Applicability domain
- In domain
- Scaffold similarity
- 91.7%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 75.2%
- Applicability domain
- In domain
- Scaffold similarity
- 69.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 53.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 94.1%
- Applicability domain
- In domain
- Scaffold similarity
- 87.4%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 81.2%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 98.4%
- Applicability domain
- In domain
- Scaffold similarity
- 53.2%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 69.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 85.0%
- Applicability domain
- In domain
- Scaffold similarity
- 83.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 81.7%
- Applicability domain
- In domain
- Scaffold similarity
- 87.5%
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
- 26.8%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 98.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.0%
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
- 83.2%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 97.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.8%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 95.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.3%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 62.9%
- Applicability domain
- In domain
- Scaffold similarity
- 72.6%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 84.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.4%
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
- 65.5%
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
- 40.0%
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
- 83.2%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 98.6%
- Applicability domain
- In domain
- Scaffold similarity
- 78.3%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.