Molecule card · MolClass #150885

COc1cc(N=Cc2cc(Cl)cc(Cl)c2OC(=O)c2cc(OC)c(OC)c(OC)c2)c(OC)cc1Cl

COc1cc(N=Cc2cc(Cl)cc(Cl)c2OC(=O)c2cc(OC)c(OC)c(OC)c2)c(OC)cc1Cl: 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: 150885
InChIKey: NOVQTWURJLTYFW-UHFFFAOYSA-N
Canonical SMILES: O=C(OC=1C(Cl)=CC(Cl)=CC1C=NC2=CC(OC)=C(Cl)C=C2OC)C3=CC(OC)=C(OC)C(OC)=C3
Standard InChI: InChI=1S/C25H22Cl3NO7/c1-31-19-11-18(20(32-2)10-16(19)27)29-12-14-6-15(26)9-17(28)23(14)36-25(30)13-7-21(33-3)24(35-5)22(8-13)34-4/h6-12H,1-5H3
Stored Murcko scaffold: N(=Cc1ccccc1O[CH]c2ccccc2)c3ccccc3

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.

SJC 00207#80734
SJC 00209#80735
SJC 00210#80736
SJC 00213#80737
COc1cc(C(=O)Oc2c(Cl)cc(Cl)cc2C=Nc2cccc(C(F)(F)F)c2)cc(OC)c1OC#150886
COc1cc(C(=O)Oc2c(Cl)cc(Cl)cc2C=Nc2cccc([N+](=O)[O-])c2)cc(OC)c1OC#150887
COc1cc(C(=O)Oc2c(Cl)cc(Cl)cc2C=Nc2ccc([N+](=O)[O-])cc2C#N)cc(OC)c1OC#150888

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-10-29
Hydrogen bond donors: 0; CDK 2.12 · 2026-10-29
Rotatable bonds: 10; CDK 2.12 · 2026-10-29
Topological polar surface area: 84.81 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 554.804 g/mol; CDK 2.12 · 2026-10-29
XLogP: 6.051; CDK 2.12 · 2026-10-29

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: 93.2%
Applicability domain: In domain
Scaffold similarity: 60.2%

Recorded 2026-10-29

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 98.2%
Applicability domain: In domain
Scaffold similarity: 60.2%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 93.7%
Applicability domain: In domain
Scaffold similarity: 52.2%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 85.3%
Applicability domain: Outside domain
Scaffold similarity: 48.9%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 51.3%
Applicability domain: Outside domain
Scaffold similarity: 44.4%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 93.3%
Applicability domain: In domain
Scaffold similarity: 60.4%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 92.0%
Applicability domain: Outside domain
Scaffold similarity: 41.2%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 61.7%
Applicability domain: Outside domain
Scaffold similarity: 47.6%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 51.7%

Recorded 2026-10-29

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

Ensemble · model #12 · build #23

actin-

Model confidence: 73.5%
Applicability domain: In domain
Scaffold similarity: 56.1%

Recorded 2026-10-29

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 75.4%
Applicability domain: Outside domain
Scaffold similarity: 43.8%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 50.0%

Recorded 2026-10-29

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 78.7%
Applicability domain: Outside domain
Scaffold similarity: 40.5%

Recorded 2026-10-29

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: 44.0%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 62.0%
Applicability domain: Outside domain
Scaffold similarity: 27.6%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 74.0%
Applicability domain: Outside domain
Scaffold similarity: 49.7%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 65.7%
Applicability domain: Outside domain
Scaffold similarity: 49.7%

Recorded 2026-10-29

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 99.3%
Applicability domain: Outside domain
Scaffold similarity: 46.1%

Recorded 2026-10-29

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 71.6%
Applicability domain: Outside domain
Scaffold similarity: 46.0%

Recorded 2026-10-29

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: 33.1%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 83.4%
Applicability domain: Outside domain
Scaffold similarity: 44.0%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.