Molecule card · MolClass #155036
Cl.CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC
Cl.CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC: 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
- 155036
- InChIKey
- UPUDVKWQBVIKBG-UHFFFAOYSA-N
- Canonical SMILES
- Cl.N=1C=CC=2C=C(OCC)C(OCC)=CC2C1CC3=CC=C(OCC)C(OCC)=C3
- Standard InChI
- InChI=1S/C24H29NO4.ClH/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20;/h9-12,14-16H,5-8,13H2,1-4H3;1H
- Stored Murcko scaffold
- n1ccc2ccccc2c1Cc3ccccc3
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 00582#884
- Ethaverine hydrochloride#1838
- 4257894#33400
- 24807023#46826
- Cl.COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC#153855
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-11-01
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-11-01
- Rotatable bonds
- 10
- CDK 2.12 · 2026-11-01
- Topological polar surface area
- 49.81 Ų
- CDK 2.12 · 2026-11-01
- Molecular weight
- 431.953 g/mol
- CDK 2.12 · 2026-11-01
- XLogP
- 5.476
- CDK 2.12 · 2026-11-01
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
- 80.2%
- Applicability domain
- In domain
- Scaffold similarity
- 82.5%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 61.5%
- Applicability domain
- In domain
- Scaffold similarity
- 98.2%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.8%
- Applicability domain
- In domain
- Scaffold similarity
- 62.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 57.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 88.7%
- Applicability domain
- In domain
- Scaffold similarity
- 54.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 67.5%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 93.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 61.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 59.0%
- Applicability domain
- In domain
- Scaffold similarity
- 58.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 63.9%
- Applicability domain
- In domain
- Scaffold similarity
- 76.0%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.7%
- Applicability domain
- In domain
- Scaffold similarity
- 61.7%
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
- 42.9%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 78.9%
- Applicability domain
- In domain
- Scaffold similarity
- 67.1%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 92.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.8%
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
- 45.8%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 68.7%
- Applicability domain
- In domain
- Scaffold similarity
- 71.7%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin+
- Model confidence
- 61.9%
- Applicability domain
- In domain
- Scaffold similarity
- 52.4%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 92.6%
- Applicability domain
- In domain
- Scaffold similarity
- 55.4%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi+
- Model confidence
- 80.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.8%
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inhibitor
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 67.1%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 89.9%
- Applicability domain
- In domain
- Scaffold similarity
- 77.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.