Molecule card · MolClass #80705

SEW 03236

SEW 03236: 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 03236Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 80705
InChIKey: HCIAGYHZEHFIFS-UHFFFAOYSA-N
Canonical SMILES: FC(F)(F)c1cccc(c1)NC(Nc3csc(c3(c2ccccc2))C(F)(F)F)=S
Standard InChI: InChI=1S/C19H12F6N2S2/c20-18(21,22)12-7-4-8-13(9-12)26-17(28)27-14-10-29-16(19(23,24)25)15(14)11-5-2-1-3-6-11/h1-10H,(H2,26,27,28)
Stored Murcko scaffold: s1cc(N[CH]Nc2ccccc2)c(c1)-c3ccccc3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 446.435 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.352; 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: 98.1%
Applicability domain: In domain
Scaffold similarity: 51.9%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 85.9%
Applicability domain: Outside domain
Scaffold similarity: 40.7%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 68.1%
Applicability domain: Outside domain
Scaffold similarity: 27.0%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 92.6%
Applicability domain: Outside domain
Scaffold similarity: 32.2%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 29.3%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 38.1%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 68.3%
Applicability domain: Outside domain
Scaffold similarity: 24.7%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 74.0%
Applicability domain: Outside domain
Scaffold similarity: 31.2%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 59.2%
Applicability domain: Outside domain
Scaffold similarity: 29.3%

Recorded 2026-10-29

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 99.8%
Applicability domain: Outside domain
Scaffold similarity: 28.6%

Recorded 2026-10-29

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: 20.9%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 81.5%
Applicability domain: Outside domain
Scaffold similarity: 30.4%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

Yeast Bioactive Library Cross-Kingdom
Dataset #23 · SEW 03236