Structure of molecule 80325

Molecule card · MolClass #80325

BTB 05419

BTB 05419: 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 05419Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
80325
InChIKey
SSKUMAXOBVWJHS-UHFFFAOYSA-N
Canonical SMILES
Cc1ccccc1C(=O)Oc2ccc(cc2[N+](=O)[O-])C(F)(F)F
Standard InChI
InChI=1S/C15H10F3NO4/c1-9-4-2-3-5-11(9)14(20)23-13-7-6-10(15(16,17)18)8-12(13)19(21)22/h2-8H,1H3
Stored Murcko scaffold
O([CH]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
1
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
69.44 Ų
CDK 2.12 · 2026-08-19
Molecular weight
325.24 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.778
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
75.8%
Applicability domain
In domain
Scaffold similarity
94.4%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
77.3%
Applicability domain
In domain
Scaffold similarity
65.0%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
54.2%
Applicability domain
In domain
Scaffold similarity
70.8%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
86.0%
Applicability domain
In domain
Scaffold similarity
54.7%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
88.7%
Applicability domain
In domain
Scaffold similarity
50.4%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
55.4%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
68.7%
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
62.0%
Applicability domain
In domain
Scaffold similarity
84.5%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
72.5%
Applicability domain
In domain
Scaffold similarity
84.5%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
72.5%

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
In domain
Scaffold similarity
53.9%

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
61.8%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · BTB 05419