Molecule card · MolClass #156189
CC12CCC3C(O)(C1)OC(O2)C3(COC(=O)c1ccccc1)OC1OC(CO)C(O)C(O)C1O
CC12CCC3C(O)(C1)OC(O2)C3(COC(=O)c1ccccc1)OC1OC(CO)C(O)C(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
- 156189
- InChIKey
- DBUHUWAIMGXDHQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OCC1(OC2OC(CO)C(O)C(O)C2O)C3OC4(O)CC(O3)(C)CCC41)C=5C=CC=CC5
- Standard InChI
- InChI=1S/C23H30O11/c1-21-8-7-14-22(20(33-21)34-23(14,29)10-21,11-30-18(28)12-5-3-2-4-6-12)32-19-17(27)16(26)15(25)13(9-24)31-19/h2-6,13-17,19-20,24-27,29H,7-11H2,1H3
- Stored Murcko scaffold
- O([CH]c1ccccc1)CC2(OC3OCCCC3)C4OC5CCC2C(O4)C5
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
- 11
- CDK 2.12 · 2026-11-02
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-11-02
- Rotatable bonds
- 7
- CDK 2.12 · 2026-11-02
- Topological polar surface area
- 164.37 Ų
- CDK 2.12 · 2026-11-02
- Molecular weight
- 482.479 g/mol
- CDK 2.12 · 2026-11-02
- XLogP
- 0.555
- 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
- 89.9%
- Applicability domain
- In domain
- Scaffold similarity
- 78.1%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 81.7%
- Applicability domain
- In domain
- Scaffold similarity
- 69.7%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 54.9%
- Applicability domain
- In domain
- Scaffold similarity
- 64.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 64.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 82.8%
- Applicability domain
- In domain
- Scaffold similarity
- 51.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.8%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 82.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 84.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.7%
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
- 58.9%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 81.1%
- Applicability domain
- In domain
- Scaffold similarity
- 66.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.2%
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
- Outside domain
- Scaffold similarity
- 42.6%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 56.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.1%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.6%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 96.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.3%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 79.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.2%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 76.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.1%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 71.4%
- Applicability domain
- In domain
- Scaffold similarity
- 61.8%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 77.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.8%
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
- 52.5%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 96.6%
- Applicability domain
- In domain
- Scaffold similarity
- 61.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.