Molecule card · MolClass #80719

SEW 05885

SEW 05885: 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 05885Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 80719
InChIKey: LLPRQJHYTJPMPP-UHFFFAOYSA-N
Canonical SMILES: Nc1ccc(nc1Sc2ccccc2)Sc3ccccc3
Standard InChI: InChI=1S/C17H14N2S2/c18-15-11-12-16(20-13-7-3-1-4-8-13)19-17(15)21-14-9-5-2-6-10-14/h1-12H,18H2
Stored Murcko scaffold: n1c(Sc2ccccc2)cccc1Sc3ccccc3

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.

SEW 05596#80718

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 310.439 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.521; 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: 94.9%
Applicability domain: In domain
Scaffold similarity: 67.0%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 66.0%
Applicability domain: In domain
Scaffold similarity: 63.8%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 63.1%
Applicability domain: Outside domain
Scaffold similarity: 30.9%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 59.6%
Applicability domain: Outside domain
Scaffold similarity: 41.6%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 65.5%
Applicability domain: Outside domain
Scaffold similarity: 30.0%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 46.4%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 89.8%
Applicability domain: Outside domain
Scaffold similarity: 26.7%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 65.0%
Applicability domain: Outside domain
Scaffold similarity: 35.0%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 73.5%
Applicability domain: Outside domain
Scaffold similarity: 32.4%

Recorded 2026-10-29

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence: 99.1%
Applicability domain: Outside domain
Scaffold similarity: 29.1%

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: 24.7%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 81.7%
Applicability domain: Outside domain
Scaffold similarity: 28.6%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

Yeast Bioactive Library Cross-Kingdom
Dataset #23 · SEW 05885