Molecule card · MolClass #154455

COc1cc(cc(OC)c1OC)C1N=C(SC(=N1)c1ccc(Cl)cc1)c1ccc(Cl)cc1

COc1cc(cc(OC)c1OC)C1N=C(SC(=N1)c1ccc(Cl)cc1)c1ccc(Cl)cc1: 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: 154455
InChIKey: MOENCTQRCQBPEV-UHFFFAOYSA-N
Canonical SMILES: ClC=1C=CC(=CC1)C2=NC(N=C(S2)C=3C=CC(Cl)=CC3)C4=CC(OC)=C(OC)C(OC)=C4
Standard InChI: InChI=1S/C24H20Cl2N2O3S/c1-29-19-12-16(13-20(30-2)21(19)31-3)22-27-23(14-4-8-17(25)9-5-14)32-24(28-22)15-6-10-18(26)11-7-15/h4-13,22H,1-3H3
Stored Murcko scaffold: N1=C(SC(=NC1c2ccccc2)c3ccccc3)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 0; CDK 2.12 · 2026-10-31
Rotatable bonds: 6; CDK 2.12 · 2026-10-31
Topological polar surface area: 77.71 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 487.4 g/mol; CDK 2.12 · 2026-10-31
XLogP: 6.324; 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: 82.4%
Applicability domain: Outside domain
Scaffold similarity: 42.6%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 94.1%
Applicability domain: Outside domain
Scaffold similarity: 38.0%

Recorded 2026-10-31

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 93.7%
Applicability domain: Outside domain
Scaffold similarity: 45.7%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 72.2%
Applicability domain: Outside domain
Scaffold similarity: 42.6%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 54.0%
Applicability domain: Outside domain
Scaffold similarity: 26.3%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 97.0%
Applicability domain: Outside domain
Scaffold similarity: 29.5%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 88.7%
Applicability domain: Outside domain
Scaffold similarity: 29.8%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 67.9%
Applicability domain: Outside domain
Scaffold similarity: 25.8%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 38.3%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin-

Model confidence: 69.9%
Applicability domain: Outside domain
Scaffold similarity: 34.4%

Recorded 2026-10-31

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 96.7%
Applicability domain: Outside domain
Scaffold similarity: 24.1%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.9%
Applicability domain: Outside domain
Scaffold similarity: 24.3%

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: 75.9%
Applicability domain: Outside domain
Scaffold similarity: 24.8%

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: 26.4%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 60.5%
Applicability domain: Outside domain
Scaffold similarity: 25.8%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 78.0%
Applicability domain: Outside domain
Scaffold similarity: 29.5%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 54.6%
Applicability domain: Outside domain
Scaffold similarity: 30.3%

Recorded 2026-10-31

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 58.5%
Applicability domain: Outside domain
Scaffold similarity: 29.5%

Recorded 2026-10-31

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence: 78.5%
Applicability domain: Outside domain
Scaffold similarity: 27.1%

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: 97.6%
Applicability domain: Outside domain
Scaffold similarity: 21.3%

Recorded 2026-10-31

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 78.6%
Applicability domain: Outside domain
Scaffold similarity: 26.6%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.