Structure of molecule 65729

Molecule card · MolClass #65729

JFD 02882

JFD 02882: 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
JFD 02882Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
65729
InChIKey
GLOOFJIOUCJFHD-UHFFFAOYSA-N
Canonical SMILES
N#CC(C#N)=Cc1ccc(o1)c2ccccc2C(F)(F)F
Standard InChI
InChI=1S/C15H7F3N2O/c16-15(17,18)13-4-2-1-3-12(13)14-6-5-11(21-14)7-10(8-19)9-20/h1-7H
Stored Murcko scaffold
o1cccc1-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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
60.72 Ų
CDK 2.12 · 2026-08-19
Molecular weight
288.225 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.236
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
86.1%
Applicability domain
In domain
Scaffold similarity
62.0%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
95.9%
Applicability domain
In domain
Scaffold similarity
59.8%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
71.0%
Applicability domain
Outside domain
Scaffold similarity
41.4%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
74.5%
Applicability domain
Outside domain
Scaffold similarity
39.7%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
72.2%
Applicability domain
Outside domain
Scaffold similarity
39.6%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
61.2%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
87.0%
Applicability domain
Outside domain
Scaffold similarity
25.8%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
78.0%
Applicability domain
Outside domain
Scaffold similarity
47.8%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
65.9%
Applicability domain
Outside domain
Scaffold similarity
49.6%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence
72.5%
Applicability domain
Outside domain
Scaffold similarity
35.3%

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
21.7%

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
34.8%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · JFD 02882