Molecule card · MolClass #153410

CC(C)c1cc(Br)c(C)c(Br)c1OCC(=O)NN=Cc1ccccn1

CC(C)c1cc(Br)c(C)c(Br)c1OCC(=O)NN=Cc1ccccn1: 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: 153410
InChIKey: FBJHKUITSHYGLV-UHFFFAOYSA-N
Canonical SMILES: O=C(NN=CC1=NC=CC=C1)COC2=C(Br)C(=C(Br)C=C2C(C)C)C
Standard InChI: InChI=1S/C18H19Br2N3O2/c1-11(2)14-8-15(19)12(3)17(20)18(14)25-10-16(24)23-22-9-13-6-4-5-7-21-13/h4-9,11H,10H2,1-3H3,(H,23,24)
Stored Murcko scaffold: N(=Cc1ncccc1)N[CH]COc2ccccc2

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.

Clc1ccc(OCC(=O)NN=Cc2ccccn2)c(Cl)c1#152450

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-31
Rotatable bonds: 7; CDK 2.12 · 2026-10-31
Topological polar surface area: 63.58 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 469.17 g/mol; CDK 2.12 · 2026-10-31
XLogP: 5.529; 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: 92.4%
Applicability domain: Outside domain
Scaffold similarity: 39.1%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 89.9%
Applicability domain: Outside domain
Scaffold similarity: 39.3%

Recorded 2026-10-31

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 54.0%
Applicability domain: In domain
Scaffold similarity: 60.2%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 94.3%
Applicability domain: In domain
Scaffold similarity: 51.2%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 75.1%
Applicability domain: Outside domain
Scaffold similarity: 33.5%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 85.5%
Applicability domain: In domain
Scaffold similarity: 52.5%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 35.5%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 58.5%
Applicability domain: Outside domain
Scaffold similarity: 35.4%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 48.5%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin-

Model confidence: 80.5%
Applicability domain: In domain
Scaffold similarity: 66.6%

Recorded 2026-10-31

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 57.1%
Applicability domain: Outside domain
Scaffold similarity: 43.3%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 37.4%

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: 96.7%
Applicability domain: Outside domain
Scaffold similarity: 38.7%

Recorded 2026-10-31

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: 33.9%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 52.0%
Applicability domain: Outside domain
Scaffold similarity: 25.5%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 72.0%
Applicability domain: Outside domain
Scaffold similarity: 31.9%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 58.8%
Applicability domain: Outside domain
Scaffold similarity: 32.9%

Recorded 2026-10-31

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: 36.8%

Recorded 2026-10-31

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 89.9%
Applicability domain: Outside domain
Scaffold similarity: 31.9%

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: 26.7%

Recorded 2026-10-31

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 87.0%
Applicability domain: Outside domain
Scaffold similarity: 32.5%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.