Structure of molecule 67613

Molecule card · MolClass #67613

SEW 05894

SEW 05894: 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 05894Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
67613
InChIKey
ZAKNUJNICXWQRB-UHFFFAOYSA-N
Canonical SMILES
CC(C)(C)c2ccc(C(=O)Nc1ccc(cc1)C(F)(F)F)s2
Standard InChI
InChI=1S/C16H16F3NOS/c1-15(2,3)13-9-8-12(22-13)14(21)20-11-6-4-10(5-7-11)16(17,18)19/h4-9H,1-3H3,(H,20,21)
Stored Murcko scaffold
s1cccc1[CH]Nc2ccccc2

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
57.34 Ų
CDK 2.12 · 2026-08-19
Molecular weight
327.366 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.578
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
54.4%
Applicability domain
In domain
Scaffold similarity
75.7%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence
94.5%
Applicability domain
In domain
Scaffold similarity
81.2%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
82.5%
Applicability domain
Outside domain
Scaffold similarity
42.7%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
92.6%
Applicability domain
In domain
Scaffold similarity
56.3%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
44.7%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
68.7%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
89.3%
Applicability domain
Outside domain
Scaffold similarity
36.5%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
69.0%
Applicability domain
In domain
Scaffold similarity
57.3%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
84.5%
Applicability domain
In domain
Scaffold similarity
54.6%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
67.1%
Applicability domain
Outside domain
Scaffold similarity
44.4%

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
Outside domain
Scaffold similarity
30.4%

Recorded

Chemical genetics reveals a complex functional ground state of neural stem cells

Ensemble · model #1 · build #16

Mutual

Model confidence
84.1%
Applicability domain
Outside domain
Scaffold similarity
45.2%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · SEW 05894