Molecule card · MolClass #151801

COc1cc(CCC(C)=NOC(=O)c2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc(Cl)c(Cl)c1

COc1cc(CCC(C)=NOC(=O)c2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc(Cl)c(Cl)c1: 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: 151801
InChIKey: IAIGHDCQMCAMFK-UHFFFAOYSA-N
Canonical SMILES: O=C(ON=C(C)CCC1=CC=C(OCC2=CC=C(Cl)C(Cl)=C2)C(OC)=C1)C3=CC=C(C=C3)[N+](=O)[O-]
Standard InChI: InChI=1S/C25H22Cl2N2O6/c1-16(28-35-25(30)19-7-9-20(10-8-19)29(31)32)3-4-17-6-12-23(24(14-17)33-2)34-15-18-5-11-21(26)22(27)13-18/h5-14H,3-4,15H2,1-2H3
Stored Murcko scaffold: N(O[CH]c1ccccc1)=CCCc2ccc(OCc3ccccc3)cc2

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.

JFD 02551#81025

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-10-29
Hydrogen bond donors: 0; CDK 2.12 · 2026-10-29
Rotatable bonds: 11; CDK 2.12 · 2026-10-29
Topological polar surface area: 100.26 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 517.359 g/mol; CDK 2.12 · 2026-10-29
XLogP: 6.716; 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: 92.4%
Applicability domain: In domain
Scaffold similarity: 62.7%

Recorded 2026-10-29

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 99.9%
Applicability domain: In domain
Scaffold similarity: 63.0%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 98.5%
Applicability domain: In domain
Scaffold similarity: 53.9%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 54.7%
Applicability domain: In domain
Scaffold similarity: 50.9%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 70.2%
Applicability domain: Outside domain
Scaffold similarity: 44.2%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 54.1%
Applicability domain: Outside domain
Scaffold similarity: 41.8%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 95.3%
Applicability domain: Outside domain
Scaffold similarity: 39.4%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 66.3%
Applicability domain: Outside domain
Scaffold similarity: 48.5%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 42.5%

Recorded 2026-10-29

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

Ensemble · model #12 · build #23

actin+

Model confidence: 68.3%
Applicability domain: Outside domain
Scaffold similarity: 39.9%

Recorded 2026-10-29

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 87.5%
Applicability domain: Outside domain
Scaffold similarity: 42.7%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 97.4%
Applicability domain: Outside domain
Scaffold similarity: 49.2%

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: 80.5%
Applicability domain: Outside domain
Scaffold similarity: 40.3%

Recorded 2026-10-29

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: 43.5%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 72.5%
Applicability domain: Outside domain
Scaffold similarity: 29.5%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 76.0%
Applicability domain: Outside domain
Scaffold similarity: 46.9%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 58.5%
Applicability domain: Outside domain
Scaffold similarity: 46.4%

Recorded 2026-10-29

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 45.4%

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: 83.8%
Applicability domain: Outside domain
Scaffold similarity: 45.5%

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: 33.9%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 63.5%
Applicability domain: Outside domain
Scaffold similarity: 43.5%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.