Molecule card · MolClass #151699

COc1ccc(cc1)C1(O)C[N+](=C2CCCCN21)c1ccc(Br)cc1

COc1ccc(cc1)C1(O)C[N+](=C2CCCCN21)c1ccc(Br)cc1: 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: 151699
InChIKey: XDPYRXJQOQODGX-UHFFFAOYSA-N
Canonical SMILES: BrC=1C=CC(=CC1)[N+]2=C3N(CCCC3)C(O)(C4=CC=C(OC)C=C4)C2
Standard InChI: InChI=1S/C20H22BrN2O2/c1-25-18-11-5-15(6-12-18)20(24)14-22(17-9-7-16(21)8-10-17)19-4-2-3-13-23(19)20/h5-12,24H,2-4,13-14H2,1H3/q+1
Stored Murcko scaffold: c1ccc(cc1)[N+]2=C3N(CCCC3)C(c4ccccc4)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.

1982315#16922
24789964#26855
24816162#36151
24816531#36426
24816443#36697
24816164#37411

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-10-29
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-29
Rotatable bonds: 3; CDK 2.12 · 2026-10-29
Topological polar surface area: 35.71 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 402.305 g/mol; CDK 2.12 · 2026-10-29
XLogP: 5.038; 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: 89.3%
Applicability domain: Outside domain
Scaffold similarity: 37.6%

Recorded 2026-10-29

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 93.5%
Applicability domain: Outside domain
Scaffold similarity: 37.7%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 98.7%
Applicability domain: In domain
Scaffold similarity: 67.3%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 94.2%
Applicability domain: In domain
Scaffold similarity: 51.2%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 80.4%
Applicability domain: Outside domain
Scaffold similarity: 39.0%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 53.1%
Applicability domain: Outside domain
Scaffold similarity: 40.5%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 66.4%
Applicability domain: Outside domain
Scaffold similarity: 38.9%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 65.9%
Applicability domain: Outside domain
Scaffold similarity: 45.1%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 68.6%

Recorded 2026-10-29

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

Ensemble · model #12 · build #23

actin-

Model confidence: 67.6%
Applicability domain: Outside domain
Scaffold similarity: 38.7%

Recorded 2026-10-29

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 80.0%
Applicability domain: Outside domain
Scaffold similarity: 36.6%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 38.3%

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: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 39.4%

Recorded 2026-10-29

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: 37.2%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 78.3%
Applicability domain: Outside domain
Scaffold similarity: 36.2%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 81.0%
Applicability domain: Outside domain
Scaffold similarity: 37.5%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 58.4%
Applicability domain: Outside domain
Scaffold similarity: 36.7%

Recorded 2026-10-29

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 99.9%
Applicability domain: Outside domain
Scaffold similarity: 35.1%

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: 89.1%
Applicability domain: Outside domain
Scaffold similarity: 38.9%

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: 31.6%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 76.6%
Applicability domain: Outside domain
Scaffold similarity: 38.4%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.