Molecule card · MolClass #154167

CCOC(=O)CCc1cc(N=Cc2cc(Cl)cc(Cl)c2O)c(O)c(c1)N=Cc1cc(Cl)cc(Cl)c1O

CCOC(=O)CCc1cc(N=Cc2cc(Cl)cc(Cl)c2O)c(O)c(c1)N=Cc1cc(Cl)cc(Cl)c1O: molecular structure, identifiers, source datasets and 21 saved model results in MolClass.

0 source records · 21 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 154167
InChIKey: OXYQYOCSRAZHKJ-UHFFFAOYSA-N
Canonical SMILES: O=C(OCC)CCC1=CC(N=CC=2C=C(Cl)C=C(Cl)C2O)=C(O)C(N=CC=3C=C(Cl)C=C(Cl)C3O)=C1
Standard InChI: InChI=1S/C25H20Cl4N2O5/c1-2-36-22(32)4-3-13-5-20(30-11-14-7-16(26)9-18(28)23(14)33)25(35)21(6-13)31-12-15-8-17(27)10-19(29)24(15)34/h5-12,33-35H,2-4H2,1H3
Stored Murcko scaffold: N(=Cc1ccccc1)c2cccc(N=Cc3ccccc3)c2

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.

1914835#12632
1914887#13582
BTB 01259#80307
CCOC(=O)CCc1cc(N=Cc2cc(Br)ccc2O)c(O)c(N=Cc2cc(Br)ccc2O)c1#150752

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 3; CDK 2.12 · 2026-10-31
Rotatable bonds: 9; CDK 2.12 · 2026-10-31
Topological polar surface area: 111.71 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 570.249 g/mol; CDK 2.12 · 2026-10-31
XLogP: 6.34; CDK 2.12 · 2026-10-31

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: 86.5%
Applicability domain: In domain
Scaffold similarity: 72.7%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 95.2%
Applicability domain: In domain
Scaffold similarity: 76.5%

Recorded 2026-10-31

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 71.3%
Applicability domain: In domain
Scaffold similarity: 60.8%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 95.0%
Applicability domain: In domain
Scaffold similarity: 70.8%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 54.2%
Applicability domain: Outside domain
Scaffold similarity: 33.9%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 64.9%
Applicability domain: In domain
Scaffold similarity: 67.7%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 78.6%
Applicability domain: Outside domain
Scaffold similarity: 34.3%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 93.5%
Applicability domain: Outside domain
Scaffold similarity: 31.1%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 60.1%

Recorded 2026-10-31

ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts

Ensemble · model #12 · build #23

actin-

Model confidence: 78.2%
Applicability domain: In domain
Scaffold similarity: 84.8%

Recorded 2026-10-31

BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations

J48 · model #11 · build #157

betacelltrans-

Model confidence: 80.0%
Applicability domain: Outside domain
Scaffold similarity: 30.8%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.8%
Applicability domain: In domain
Scaffold similarity: 58.4%

Recorded 2026-10-31

HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 88.4%
Applicability domain: Outside domain
Scaffold similarity: 39.4%

Recorded 2026-10-31

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inhibitor

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 30.7%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 81.0%
Applicability domain: Outside domain
Scaffold similarity: 31.6%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 62.0%
Applicability domain: Outside domain
Scaffold similarity: 46.3%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 57.9%
Applicability domain: In domain
Scaffold similarity: 53.2%

Recorded 2026-10-31

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 90.5%
Applicability domain: Outside domain
Scaffold similarity: 28.7%

Recorded 2026-10-31

Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole

Ensemble · model #3 · build #17

No Synergy

Model confidence: 83.8%
Applicability domain: Outside domain
Scaffold similarity: 30.7%

Recorded 2026-10-31

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app-

Model confidence: 72.9%
Applicability domain: Outside domain
Scaffold similarity: 27.0%

Recorded 2026-10-31

Chemical genetics reveals a complex functional ground state of neural stem cells

Ensemble · model #1 · build #16

Mutual

Model confidence: 87.0%
Applicability domain: Outside domain
Scaffold similarity: 29.9%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.