Molecule card · MolClass #154943

COc1c(Br)cc(cc1Br)C(N)=NOC(=O)c1c(C)onc1c1c(Cl)cccc1Cl

COc1c(Br)cc(cc1Br)C(N)=NOC(=O)c1c(C)onc1c1c(Cl)cccc1Cl: 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: 154943
InChIKey: RSIAQMGOUNZDJA-UHFFFAOYSA-N
Canonical SMILES: O=C(ON=C(N)C1=CC(Br)=C(OC)C(Br)=C1)C=2C(=NOC2C)C=3C(Cl)=CC=CC3Cl
Standard InChI: InChI=1S/C19H13Br2Cl2N3O4/c1-8-14(16(25-29-8)15-12(22)4-3-5-13(15)23)19(27)30-26-18(24)9-6-10(20)17(28-2)11(21)7-9/h3-7H,1-2H3,(H2,24,26)
Stored Murcko scaffold: N(O[CH]c1conc1-c2ccccc2)=Cc3ccccc3

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.

1953745#18206
RF 01707#81155
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)ON=C(c1c(Cl)cccc1Cl)[N+](=O)[O-]#151823

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 1; CDK 2.12 · 2026-11-01
Rotatable bonds: 6; CDK 2.12 · 2026-11-01
Topological polar surface area: 99.94 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 578.038 g/mol; CDK 2.12 · 2026-11-01
XLogP: 7.14; CDK 2.12 · 2026-11-01

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: 84.7%
Applicability domain: In domain
Scaffold similarity: 74.4%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 97.0%
Applicability domain: In domain
Scaffold similarity: 73.3%

Recorded 2026-11-01

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 81.0%
Applicability domain: Outside domain
Scaffold similarity: 48.4%

Recorded 2026-11-01

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 85.3%
Applicability domain: Outside domain
Scaffold similarity: 43.8%

Recorded 2026-11-01

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 72.2%
Applicability domain: Outside domain
Scaffold similarity: 26.7%

Recorded 2026-11-01

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 96.3%
Applicability domain: Outside domain
Scaffold similarity: 30.8%

Recorded 2026-11-01

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 88.7%
Applicability domain: Outside domain
Scaffold similarity: 24.2%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 84.0%
Applicability domain: Outside domain
Scaffold similarity: 34.1%

Recorded 2026-11-01

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 55.5%

Recorded 2026-11-01

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

Ensemble · model #12 · build #23

actin+

Model confidence: 55.4%
Applicability domain: Outside domain
Scaffold similarity: 26.6%

Recorded 2026-11-01

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: 24.7%

Recorded 2026-11-01

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 23.1%

Recorded 2026-11-01

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 77.5%
Applicability domain: Outside domain
Scaffold similarity: 39.5%

Recorded 2026-11-01

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 2026-11-01

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 65.0%
Applicability domain: Outside domain
Scaffold similarity: 24.0%

Recorded 2026-11-01

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 67.0%
Applicability domain: Outside domain
Scaffold similarity: 32.1%

Recorded 2026-11-01

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 79.6%
Applicability domain: Outside domain
Scaffold similarity: 32.8%

Recorded 2026-11-01

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: 32.2%

Recorded 2026-11-01

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 81.8%
Applicability domain: Outside domain
Scaffold similarity: 27.8%

Recorded 2026-11-01

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: 16.8%

Recorded 2026-11-01

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 92.6%
Applicability domain: Outside domain
Scaffold similarity: 26.2%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.