Structure of molecule 53574

Molecule card · MolClass #53574

SEW 03768

SEW 03768: 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
SEW 03768Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
53574
InChIKey
SNQSDGFMKLEYBE-UHFFFAOYSA-N
Canonical SMILES
NC(=NOC(=O)Nc1ccc(cc1)OC(F)(F)F)c2cc(c(N)c(c2)Cl)Cl
Standard InChI
InChI=1S/C15H11Cl2F3N4O3/c16-10-5-7(6-11(17)12(10)21)13(22)24-27-14(25)23-8-1-3-9(4-2-8)26-15(18,19)20/h1-6H,21H2,(H2,22,24)(H,23,25)
Stored Murcko scaffold
N(O[CH]Nc1ccccc1)=Cc2ccccc2

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
3
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
111.96 Ų
CDK 2.12 · 2026-08-19
Molecular weight
423.174 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.734
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
Outside domain
Scaffold similarity
48.2%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence
92.0%
Applicability domain
Outside domain
Scaffold similarity
43.7%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
54.7%
Applicability domain
Outside domain
Scaffold similarity
30.7%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
85.3%
Applicability domain
Outside domain
Scaffold similarity
35.2%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
29.6%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
36.7%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
56.2%
Applicability domain
Outside domain
Scaffold similarity
28.2%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence
72.0%
Applicability domain
Outside domain
Scaffold similarity
32.5%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
75.9%
Applicability domain
Outside domain
Scaffold similarity
33.7%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
87.6%
Applicability domain
Outside domain
Scaffold similarity
30.1%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
57.7%
Applicability domain
Outside domain
Scaffold similarity
25.4%

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
Outside domain
Scaffold similarity
31.4%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · SEW 03768