Structure of molecule 81345

Molecule card · MolClass #81345

SEW 04774

SEW 04774: 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 04774Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
81345
InChIKey
INOHUJUAQPCGMI-UHFFFAOYSA-N
Canonical SMILES
CC(C)(C)S(=O)(=O)CC(N)=NOC(=O)c1cc(oc1C(F)(F)F)c2ccc(cc2)Cl
Standard InChI
InChI=1S/C18H18ClF3N2O5S/c1-17(2,3)30(26,27)9-14(23)24-29-16(25)12-8-13(28-15(12)18(20,21)22)10-4-6-11(19)7-5-10/h4-8H,9H2,1-3H3,(H2,23,24)
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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
120.34 Ų
CDK 2.12 · 2026-08-19
Molecular weight
466.861 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.386
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
71.5%
Applicability domain
In domain
Scaffold similarity
62.0%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
94.6%
Applicability domain
In domain
Scaffold similarity
59.8%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
82.6%
Applicability domain
Outside domain
Scaffold similarity
41.4%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
77.9%
Applicability domain
Outside domain
Scaffold similarity
39.7%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
98.6%
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
84.0%
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
69.0%
Applicability domain
Outside domain
Scaffold similarity
47.8%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
91.4%
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

none

Model confidence
80.3%
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
55.0%
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
92.6%
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 · SEW 04774