Structure of molecule 80333

Molecule card · MolClass #80333

BTB 06791

BTB 06791: 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
BTB 06791Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
80333
InChIKey
OQUWBBVOCYBVAK-UHFFFAOYSA-N
Canonical SMILES
Cc2nn(c1cccc(c1)Cl)c3OC(=O)C=C(c23)C(F)(F)F
Standard InChI
InChI=1S/C14H8ClF3N2O2/c1-7-12-10(14(16,17)18)6-11(21)22-13(12)20(19-7)9-4-2-3-8(15)5-9/h2-6H,1H3
Stored Murcko scaffold
n1cc2C=C[CH]Oc2n1-c3ccccc3

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
44.12 Ų
CDK 2.12 · 2026-08-19
Molecular weight
328.674 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.286
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
93.4%
Applicability domain
In domain
Scaffold similarity
58.6%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
93.3%
Applicability domain
In domain
Scaffold similarity
57.1%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
80.9%
Applicability domain
Outside domain
Scaffold similarity
27.5%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
63.9%
Applicability domain
Outside domain
Scaffold similarity
33.1%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
30.6%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
59.7%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
91.0%
Applicability domain
Outside domain
Scaffold similarity
20.0%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence
56.0%
Applicability domain
Outside domain
Scaffold similarity
24.6%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
80.4%
Applicability domain
Outside domain
Scaffold similarity
25.5%

Recorded

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
27.9%

Recorded

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
19.0%

Recorded

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
26.7%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · BTB 06791