Molecule card · MolClass #153401

COc1cc(Br)c(cc1OC)C1CC(=O)Nc2c1ccc1ccccc21

COc1cc(Br)c(cc1OC)C1CC(=O)Nc2c1ccc1ccccc21: 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: 153401
InChIKey: NFOGOXLEMKJHFI-UHFFFAOYSA-N
Canonical SMILES: O=C1NC=2C=3C=CC=CC3C=CC2C(C=4C=C(OC)C(OC)=CC4Br)C1
Standard InChI: InChI=1S/C21H18BrNO3/c1-25-18-9-16(17(22)11-19(18)26-2)15-10-20(24)23-21-13-6-4-3-5-12(13)7-8-14(15)21/h3-9,11,15H,10H2,1-2H3,(H,23,24)
Stored Murcko scaffold: c1ccc(cc1)C2c3ccc4ccccc4c3N[CH]C2

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.

1477575#17010

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-31
Rotatable bonds: 3; CDK 2.12 · 2026-10-31
Topological polar surface area: 47.56 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 412.277 g/mol; CDK 2.12 · 2026-10-31
XLogP: 4.068; 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: 92.8%
Applicability domain: In domain
Scaffold similarity: 59.2%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 82.4%
Applicability domain: In domain
Scaffold similarity: 54.4%

Recorded 2026-10-31

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 82.6%
Applicability domain: In domain
Scaffold similarity: 76.6%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 63.5%
Applicability domain: In domain
Scaffold similarity: 82.1%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 78.1%
Applicability domain: In domain
Scaffold similarity: 59.9%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 88.9%
Applicability domain: In domain
Scaffold similarity: 53.0%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 61.8%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 74.9%
Applicability domain: In domain
Scaffold similarity: 53.6%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 72.5%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin+

Model confidence: 54.9%
Applicability domain: In domain
Scaffold similarity: 68.6%

Recorded 2026-10-31

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 86.7%
Applicability domain: Outside domain
Scaffold similarity: 46.4%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 96.9%
Applicability domain: Outside domain
Scaffold similarity: 40.7%

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: 50.1%
Applicability domain: In domain
Scaffold similarity: 65.8%

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: In domain
Scaffold similarity: 59.0%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 57.5%
Applicability domain: Outside domain
Scaffold similarity: 49.5%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 74.0%
Applicability domain: In domain
Scaffold similarity: 55.1%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 90.7%
Applicability domain: In domain
Scaffold similarity: 57.4%

Recorded 2026-10-31

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 99.8%
Applicability domain: Outside domain
Scaffold similarity: 42.1%

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: 83.8%
Applicability domain: In domain
Scaffold similarity: 56.1%

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: 43.3%

Recorded 2026-10-31

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 72.6%
Applicability domain: In domain
Scaffold similarity: 59.1%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.