Molecule card · MolClass #151074

COc1ccc(cc1OC)C1Nc2ccc(Cl)cc2C(O1)c1ccccc1

COc1ccc(cc1OC)C1Nc2ccc(Cl)cc2C(O1)c1ccccc1: 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: 151074
InChIKey: GDWXLDNYQGFGCE-UHFFFAOYSA-N
Canonical SMILES: ClC1=CC=C2NC(OC(C=3C=CC=CC3)C2=C1)C4=CC=C(OC)C(OC)=C4
Standard InChI: InChI=1S/C22H20ClNO3/c1-25-19-11-8-15(12-20(19)26-2)22-24-18-10-9-16(23)13-17(18)21(27-22)14-6-4-3-5-7-14/h3-13,21-22,24H,1-2H3
Stored Murcko scaffold: O1C(Nc2ccccc2C1c3ccccc3)c4ccccc4

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.

HTS 01522#80438

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-10-29
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-29
Rotatable bonds: 4; CDK 2.12 · 2026-10-29
Topological polar surface area: 39.72 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 381.853 g/mol; CDK 2.12 · 2026-10-29
XLogP: 4.875; 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: 79.7%
Applicability domain: In domain
Scaffold similarity: 55.1%

Recorded 2026-10-29

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 91.7%
Applicability domain: In domain
Scaffold similarity: 57.1%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 95.6%
Applicability domain: In domain
Scaffold similarity: 64.6%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 69.0%
Applicability domain: In domain
Scaffold similarity: 67.0%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 66.5%
Applicability domain: Outside domain
Scaffold similarity: 44.1%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 96.3%
Applicability domain: Outside domain
Scaffold similarity: 44.5%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 38.0%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 41.7%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 52.9%

Recorded 2026-10-29

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

Ensemble · model #12 · build #23

actin-

Model confidence: 50.4%
Applicability domain: Outside domain
Scaffold similarity: 46.0%

Recorded 2026-10-29

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: 43.5%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 97.8%
Applicability domain: Outside domain
Scaffold similarity: 35.4%

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: 91.0%
Applicability domain: Outside domain
Scaffold similarity: 43.1%

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: 38.9%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 52.5%
Applicability domain: Outside domain
Scaffold similarity: 42.5%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 57.0%
Applicability domain: Outside domain
Scaffold similarity: 39.8%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 86.2%
Applicability domain: Outside domain
Scaffold similarity: 40.6%

Recorded 2026-10-29

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 97.0%
Applicability domain: Outside domain
Scaffold similarity: 36.3%

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: 93.0%
Applicability domain: Outside domain
Scaffold similarity: 39.3%

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: 30.7%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 81.0%
Applicability domain: Outside domain
Scaffold similarity: 38.8%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.