Structure of molecule 80839

Molecule card · MolClass #80839

BTB 05417

BTB 05417: 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 05417Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
80839
InChIKey
ATYAOIMWJXUQGI-UHFFFAOYSA-N
Canonical SMILES
O=[N+]([O-])c2cc(cc(c2(Oc1ccc(c(c1)Cl)Cl))[N+](=O)[O-])C(F)(F)F
Standard InChI
InChI=1S/C13H5Cl2F3N2O5/c14-8-2-1-7(5-9(8)15)25-12-10(19(21)22)3-6(13(16,17)18)4-11(12)20(23)24/h1-5H
Stored Murcko scaffold
O(c1ccccc1)c2ccccc2

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
0
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
95.51 Ų
CDK 2.12 · 2026-08-19
Molecular weight
397.091 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.456
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

active

Model confidence
68.8%
Applicability domain
In domain
Scaffold similarity
60.6%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
93.3%
Applicability domain
In domain
Scaffold similarity
60.8%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
73.0%
Applicability domain
In domain
Scaffold similarity
55.1%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
65.3%
Applicability domain
Outside domain
Scaffold similarity
32.8%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
92.0%
Applicability domain
In domain
Scaffold similarity
61.9%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
56.0%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
55.9%
Applicability domain
Outside domain
Scaffold similarity
30.7%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence
61.0%
Applicability domain
In domain
Scaffold similarity
81.8%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
90.5%
Applicability domain
In domain
Scaffold similarity
81.3%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
96.3%
Applicability domain
In domain
Scaffold similarity
57.8%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
79.1%
Applicability domain
Outside domain
Scaffold similarity
37.8%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
81.7%
Applicability domain
In domain
Scaffold similarity
54.6%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · BTB 05417