Molecule card · MolClass #152476

Brc1cccc(c1)c1cc(C(=O)N2CCOCC2)c2ccccc2n1

Brc1cccc(c1)c1cc(C(=O)N2CCOCC2)c2ccccc2n1: 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: 152476
InChIKey: IIXXAZKUDXRHHH-UHFFFAOYSA-N
Canonical SMILES: O=C(C1=CC(=NC=2C=CC=CC21)C=3C=CC=C(Br)C3)N4CCOCC4
Standard InChI: InChI=1S/C20H17BrN2O2/c21-15-5-3-4-14(12-15)19-13-17(16-6-1-2-7-18(16)22-19)20(24)23-8-10-25-11-9-23/h1-7,12-13H,8-11H2
Stored Murcko scaffold: n1c2ccccc2c(cc1-c3ccccc3)[CH]N4CCOCC4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-10-30
Hydrogen bond donors: 0; CDK 2.12 · 2026-10-30
Rotatable bonds: 3; CDK 2.12 · 2026-10-30
Topological polar surface area: 42.43 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 397.265 g/mol; CDK 2.12 · 2026-10-30
XLogP: 4.099; CDK 2.12 · 2026-10-30

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: 97.5%
Applicability domain: Outside domain
Scaffold similarity: 48.4%

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 76.3%
Applicability domain: Outside domain
Scaffold similarity: 49.4%

Recorded 2026-10-30

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 61.1%
Applicability domain: In domain
Scaffold similarity: 67.3%

Recorded 2026-10-30

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 68.0%
Applicability domain: In domain
Scaffold similarity: 71.6%

Recorded 2026-10-30

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 89.0%
Applicability domain: Outside domain
Scaffold similarity: 46.0%

Recorded 2026-10-30

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 52.0%
Applicability domain: In domain
Scaffold similarity: 50.3%

Recorded 2026-10-30

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 98.6%
Applicability domain: Outside domain
Scaffold similarity: 38.6%

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 63.0%
Applicability domain: In domain
Scaffold similarity: 50.2%

Recorded 2026-10-30

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 49.8%

Recorded 2026-10-30

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

Ensemble · model #12 · build #23

actin-

Model confidence: 92.5%
Applicability domain: In domain
Scaffold similarity: 50.4%

Recorded 2026-10-30

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 66.7%
Applicability domain: Outside domain
Scaffold similarity: 41.6%

Recorded 2026-10-30

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.9%
Applicability domain: Outside domain
Scaffold similarity: 39.4%

Recorded 2026-10-30

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 77.8%
Applicability domain: In domain
Scaffold similarity: 51.0%

Recorded 2026-10-30

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inhibitor

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 58.4%

Recorded 2026-10-30

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 70.0%
Applicability domain: In domain
Scaffold similarity: 58.9%

Recorded 2026-10-30

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 61.0%
Applicability domain: In domain
Scaffold similarity: 51.6%

Recorded 2026-10-30

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 80.5%
Applicability domain: In domain
Scaffold similarity: 52.5%

Recorded 2026-10-30

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: 42.6%

Recorded 2026-10-30

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 77.8%
Applicability domain: Outside domain
Scaffold similarity: 40.2%

Recorded 2026-10-30

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: 32.2%

Recorded 2026-10-30

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 51.9%
Applicability domain: In domain
Scaffold similarity: 55.3%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.