Molecule card · MolClass #153361

Brc1oc(cc1)C(=O)NC(=Cc1ccc2OCOc2c1)C(=O)Nc1ccccc1

Brc1oc(cc1)C(=O)NC(=Cc1ccc2OCOc2c1)C(=O)Nc1ccccc1: 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: 153361
InChIKey: UDXPVKCCAYEJEH-UHFFFAOYSA-N
Canonical SMILES: O=C(NC(=CC1=CC=C2OCOC2=C1)C(=O)NC=3C=CC=CC3)C=4OC(Br)=CC4
Standard InChI: InChI=1S/C21H15BrN2O5/c22-19-9-8-17(29-19)21(26)24-15(20(25)23-14-4-2-1-3-5-14)10-13-6-7-16-18(11-13)28-12-27-16/h1-11H,12H2,(H,23,25)(H,24,26)
Stored Murcko scaffold: o1cccc1[CH]NC([CH]Nc2ccccc2)=Cc3ccc4OCOc4c3

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 · 2026-10-31
Hydrogen bond donors: 2; CDK 2.12 · 2026-10-31
Rotatable bonds: 7; CDK 2.12 · 2026-10-31
Topological polar surface area: 89.8 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 455.259 g/mol; CDK 2.12 · 2026-10-31
XLogP: 3.558; 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: 97.5%
Applicability domain: Outside domain
Scaffold similarity: 39.0%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 87.1%
Applicability domain: Outside domain
Scaffold similarity: 43.9%

Recorded 2026-10-31

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 82.9%
Applicability domain: In domain
Scaffold similarity: 50.9%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 92.0%
Applicability domain: Outside domain
Scaffold similarity: 47.5%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 65.2%
Applicability domain: Outside domain
Scaffold similarity: 33.0%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 96.5%
Applicability domain: In domain
Scaffold similarity: 50.5%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 40.6%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 68.2%
Applicability domain: Outside domain
Scaffold similarity: 39.6%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 38.7%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin-

Model confidence: 62.6%
Applicability domain: Outside domain
Scaffold similarity: 41.2%

Recorded 2026-10-31

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 95.2%
Applicability domain: Outside domain
Scaffold similarity: 35.0%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 31.4%

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: 53.8%
Applicability domain: Outside domain
Scaffold similarity: 47.4%

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: 37.1%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 66.0%
Applicability domain: Outside domain
Scaffold similarity: 30.3%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 73.0%
Applicability domain: Outside domain
Scaffold similarity: 35.4%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 77.2%
Applicability domain: Outside domain
Scaffold similarity: 34.4%

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: 35.9%

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: 87.1%
Applicability domain: Outside domain
Scaffold similarity: 39.2%

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: 26.0%

Recorded 2026-10-31

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 92.9%
Applicability domain: Outside domain
Scaffold similarity: 37.9%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.