Structure of molecule 57422

Molecule card · MolClass #57422

RF 05259

RF 05259: 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
RF 05259Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
57422
InChIKey
LCSULAPNXAYDEB-UHFFFAOYSA-N
Canonical SMILES
C#CCOC(=O)Nc2cnc(Oc1c(cccc1Cl)Cl)c(c2)C(F)(F)F
Standard InChI
InChI=1S/C16H9Cl2F3N2O3/c1-2-6-25-15(24)23-9-7-10(16(19,20)21)14(22-8-9)26-13-11(17)4-3-5-12(13)18/h1,3-5,7-8H,6H2,(H,23,24)
Stored Murcko scaffold
n1ccccc1Oc2ccccc2

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
60.45 Ų
CDK 2.12 · 2026-08-19
Molecular weight
405.156 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.841
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
65.9%
Applicability domain
In domain
Scaffold similarity
76.3%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
87.7%
Applicability domain
In domain
Scaffold similarity
75.3%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
68.0%
Applicability domain
Outside domain
Scaffold similarity
36.9%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
77.9%
Applicability domain
Outside domain
Scaffold similarity
34.1%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
41.5%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
63.8%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
55.0%
Applicability domain
Outside domain
Scaffold similarity
29.2%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
74.0%
Applicability domain
In domain
Scaffold similarity
57.0%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
83.8%
Applicability domain
In domain
Scaffold similarity
58.9%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
99.7%
Applicability domain
Outside domain
Scaffold similarity
39.0%

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
27.5%

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
52.3%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · RF 05259