Molecule card · MolClass #150806

O=C(Nc1ccccc1)C(O)=CC(=O)c1ccc(Br)cc1

O=C(Nc1ccccc1)C(O)=CC(=O)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: 150806
InChIKey: VLKXRBLLYPDQFY-UHFFFAOYSA-N
Canonical SMILES: O=C(C=C(O)C(=O)NC=1C=CC=CC1)C2=CC=C(Br)C=C2
Standard InChI: InChI=1S/C16H12BrNO3/c17-12-8-6-11(7-9-12)14(19)10-15(20)16(21)18-13-4-2-1-3-5-13/h1-10,20H,(H,18,21)
Stored Murcko scaffold: c1ccc(cc1)[CH]C=C[CH]Nc2ccccc2

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.

C301-0280#24822
C301-0281#24823
JFD 00022#80479

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-10-28
Hydrogen bond donors: 2; CDK 2.12 · 2026-10-28
Rotatable bonds: 5; CDK 2.12 · 2026-10-28
Topological polar surface area: 66.4 Å²; CDK 2.12 · 2026-10-28
Molecular weight: 346.176 g/mol; CDK 2.12 · 2026-10-28
XLogP: 3.596; CDK 2.12 · 2026-10-28

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: 97.9%
Applicability domain: In domain
Scaffold similarity: 61.5%

Recorded 2026-10-28

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 90.0%
Applicability domain: In domain
Scaffold similarity: 50.6%

Recorded 2026-10-28

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 53.1%
Applicability domain: In domain
Scaffold similarity: 60.3%

Recorded 2026-10-28

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 75.5%
Applicability domain: In domain
Scaffold similarity: 54.6%

Recorded 2026-10-28

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 54.7%
Applicability domain: In domain
Scaffold similarity: 51.5%

Recorded 2026-10-28

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 64.2%

Recorded 2026-10-28

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 62.2%
Applicability domain: Outside domain
Scaffold similarity: 45.8%

Recorded 2026-10-28

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 92.9%
Applicability domain: Outside domain
Scaffold similarity: 46.9%

Recorded 2026-10-28

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 48.8%

Recorded 2026-10-28

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

Ensemble · model #12 · build #23

actin-

Model confidence: 66.2%
Applicability domain: Outside domain
Scaffold similarity: 49.6%

Recorded 2026-10-28

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: 44.4%

Recorded 2026-10-28

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 95.0%
Applicability domain: Outside domain
Scaffold similarity: 42.7%

Recorded 2026-10-28

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: 48.5%

Recorded 2026-10-28

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: 49.1%

Recorded 2026-10-28

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 58.0%
Applicability domain: Outside domain
Scaffold similarity: 38.9%

Recorded 2026-10-28

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 66.0%
Applicability domain: Outside domain
Scaffold similarity: 46.3%

Recorded 2026-10-28

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 57.1%
Applicability domain: Outside domain
Scaffold similarity: 47.4%

Recorded 2026-10-28

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 99.0%
Applicability domain: Outside domain
Scaffold similarity: 45.7%

Recorded 2026-10-28

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 85.1%
Applicability domain: Outside domain
Scaffold similarity: 41.4%

Recorded 2026-10-28

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app-

Model confidence: 60.6%
Applicability domain: Outside domain
Scaffold similarity: 37.0%

Recorded 2026-10-28

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 87.3%
Applicability domain: Outside domain
Scaffold similarity: 49.1%

Recorded 2026-10-28

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.