Molecule card · MolClass #156516
CNC1CC(N)C(O)C(OC2OC(CO)C3OC4(OC(C(N)CO)C(O)C(O)C4O)OC3C2O)C1O
CNC1CC(N)C(O)C(OC2OC(CO)C3OC4(OC(C(N)CO)C(O)C(O)C4O)OC3C2O)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
- 156516
- InChIKey
- ONCSSPOCYKWCTO-UHFFFAOYSA-N
- Canonical SMILES
- OCC1OC(OC2C(O)C(N)CC(NC)C2O)C(O)C3OC4(OC(C(O)C(O)C4O)C(N)CO)OC13
- Standard InChI
- InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)16(10(7)27)33-19-13(30)17-15(8(4-25)32-19)35-20(36-17)18(31)12(29)11(28)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3
- Stored Murcko scaffold
- O1CC2OC3(OCCCC3)OC2CC1OC4CCCCC4
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 16
- CDK 2.12 · 2026-11-03
- Hydrogen bond donors
- 11
- CDK 2.12 · 2026-11-03
- Rotatable bonds
- 6
- CDK 2.12 · 2026-11-03
- Topological polar surface area
- 272.06 Ų
- CDK 2.12 · 2026-11-03
- Molecular weight
- 527.521 g/mol
- CDK 2.12 · 2026-11-03
- XLogP
- -5.69
- CDK 2.12 · 2026-11-03
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 94.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.1%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 91.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 18.6%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 94.4%
- Applicability domain
- In domain
- Scaffold similarity
- 73.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 97.6%
- Applicability domain
- In domain
- Scaffold similarity
- 69.5%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 61.9%
- Applicability domain
- In domain
- Scaffold similarity
- 84.1%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 93.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 96.0%
- Applicability domain
- In domain
- Scaffold similarity
- 65.7%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 95.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 63.4%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 89.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.4%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans+
- Model confidence
- 80.0%
- Applicability domain
- In domain
- Scaffold similarity
- 79.8%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 87.0%
- Applicability domain
- In domain
- Scaffold similarity
- 65.0%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 88.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.6%
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
- 62.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 81.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 91.0%
- Applicability domain
- In domain
- Scaffold similarity
- 66.9%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 67.9%
- Applicability domain
- In domain
- Scaffold similarity
- 78.4%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.7%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 97.0%
- Applicability domain
- In domain
- Scaffold similarity
- 78.8%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 82.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 79.5%
- Applicability domain
- In domain
- Scaffold similarity
- 56.4%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.