Structure of molecule 80327

Molecule card · MolClass #80327

BTB 05661

BTB 05661: 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 05661Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
80327
InChIKey
MJYCMZXRHJIRBQ-UHFFFAOYSA-N
Canonical SMILES
O=C(Oc1ccc(cc1[N+](=O)[O-])C(F)(F)F)c2cccc(c2)Cl
Standard InChI
InChI=1S/C14H7ClF3NO4/c15-10-3-1-2-8(6-10)13(20)23-12-5-4-9(14(16,17)18)7-11(12)19(21)22/h1-7H
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
345.658 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.963
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
59.1%
Applicability domain
In domain
Scaffold similarity
94.4%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
85.4%
Applicability domain
In domain
Scaffold similarity
65.0%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
60.5%
Applicability domain
In domain
Scaffold similarity
70.8%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
97.0%
Applicability domain
In domain
Scaffold similarity
54.7%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
92.0%
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
67.7%
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
59.0%
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
77.2%
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
78.9%
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 05661