Molecule card · MolClass #153215

COc1ccc(cc1OC)C(=O)NN=Cc1cc2ccc(C)cc2nc1Cl

COc1ccc(cc1OC)C(=O)NN=Cc1cc2ccc(C)cc2nc1Cl: 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: 153215
InChIKey: RUOHSKPQCMOBDZ-UHFFFAOYSA-N
Canonical SMILES: O=C(NN=CC=1C=C2C=CC(=CC2=NC1Cl)C)C3=CC=C(OC)C(OC)=C3
Standard InChI: InChI=1S/C20H18ClN3O3/c1-12-4-5-13-9-15(19(21)23-16(13)8-12)11-22-24-20(25)14-6-7-17(26-2)18(10-14)27-3/h4-11H,1-3H3,(H,24,25)
Stored Murcko scaffold: N(=Cc1cnc2ccccc2c1)N[CH]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.

17512784#50460
Fc1cccc(c1)C(=O)NN=Cc1cc2ccccc2nc1Cl#153148
Clc1nc2ccccc2cc1C=NNC(=O)c1ccc(Br)cc1#153174
CCCOc1ccc2nc(Cl)c(C=NNC(=O)c3cc(Br)ccc3O)cc2c1#153185

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-10-30
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-30
Rotatable bonds: 6; CDK 2.12 · 2026-10-30
Topological polar surface area: 72.81 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 383.829 g/mol; CDK 2.12 · 2026-10-30
XLogP: 4.807; CDK 2.12 · 2026-10-30

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: 95.9%
Applicability domain: Outside domain
Scaffold similarity: 48.8%

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 92.9%
Applicability domain: Outside domain
Scaffold similarity: 48.4%

Recorded 2026-10-30

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 79.3%
Applicability domain: In domain
Scaffold similarity: 79.2%

Recorded 2026-10-30

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 68.8%
Applicability domain: In domain
Scaffold similarity: 64.3%

Recorded 2026-10-30

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 86.6%
Applicability domain: Outside domain
Scaffold similarity: 36.6%

Recorded 2026-10-30

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 96.5%
Applicability domain: In domain
Scaffold similarity: 64.1%

Recorded 2026-10-30

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 38.5%

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 59.3%
Applicability domain: Outside domain
Scaffold similarity: 39.4%

Recorded 2026-10-30

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 52.1%

Recorded 2026-10-30

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

Ensemble · model #12 · build #23

actin-

Model confidence: 66.5%
Applicability domain: In domain
Scaffold similarity: 68.6%

Recorded 2026-10-30

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 96.7%
Applicability domain: In domain
Scaffold similarity: 58.3%

Recorded 2026-10-30

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.6%
Applicability domain: Outside domain
Scaffold similarity: 35.0%

Recorded 2026-10-30

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 87.9%
Applicability domain: Outside domain
Scaffold similarity: 37.8%

Recorded 2026-10-30

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inactive

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 38.2%

Recorded 2026-10-30

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 55.0%
Applicability domain: Outside domain
Scaffold similarity: 33.2%

Recorded 2026-10-30

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 57.0%
Applicability domain: Outside domain
Scaffold similarity: 42.4%

Recorded 2026-10-30

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 57.2%
Applicability domain: Outside domain
Scaffold similarity: 46.2%

Recorded 2026-10-30

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence: 61.5%
Applicability domain: Outside domain
Scaffold similarity: 42.9%

Recorded 2026-10-30

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence: 60.3%
Applicability domain: Outside domain
Scaffold similarity: 38.1%

Recorded 2026-10-30

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

Ensemble · model #2 · build #244

app-

Model confidence: 79.1%
Applicability domain: Outside domain
Scaffold similarity: 31.4%

Recorded 2026-10-30

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 81.7%
Applicability domain: Outside domain
Scaffold similarity: 38.3%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.