Structure of molecule 80939

Molecule card · MolClass #80939

DSHS 00681

DSHS 00681: molecular structure, identifiers, source datasets and 12 saved model results in MolClass.

1 source records · 12 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
DSHS 00681Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
80939
InChIKey
URTHHJMPBVKWJU-UHFFFAOYSA-N
Canonical SMILES
Oc2ccc(cc2(CNc1ccc(F)cc1))Br
Standard InChI
InChI=1S/C13H11BrFNO/c14-10-1-6-13(17)9(7-10)8-16-12-4-2-11(15)3-5-12/h1-7,16-17H,8H2
Stored Murcko scaffold
c1ccc(cc1)NCc2ccccc2

Registry normalization: MIGRATED_RAW. 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.

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
32.26 Ų
CDK 2.12 · 2026-08-19
Molecular weight
296.135 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.931
CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
60.3%
Applicability domain
In domain
Scaffold similarity
97.0%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
79.2%
Applicability domain
In domain
Scaffold similarity
88.0%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
51.8%
Applicability domain
In domain
Scaffold similarity
63.6%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
92.6%
Applicability domain
In domain
Scaffold similarity
87.7%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
56.4%
Applicability domain
In domain
Scaffold similarity
64.3%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
61.9%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
91.0%
Applicability domain
Outside domain
Scaffold similarity
49.6%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
66.0%
Applicability domain
In domain
Scaffold similarity
73.0%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
54.0%
Applicability domain
In domain
Scaffold similarity
81.2%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence
98.2%
Applicability domain
In domain
Scaffold similarity
68.3%

Recorded

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
39.2%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
90.1%
Applicability domain
In domain
Scaffold similarity
69.4%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · DSHS 00681