Molecule card · MolClass #80991

HTS 03934

HTS 03934: 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: HTS 03934Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 80991
InChIKey: SZSQSOYLVQQHRN-UHFFFAOYSA-N
Canonical SMILES: N#Cc1ccc(cc1)C(=O)Nc2ccccc2Sc4nc3ccc(cc3s4)Cl
Standard InChI: InChI=1S/C21H12ClN3OS2/c22-15-9-10-17-19(11-15)28-21(25-17)27-18-4-2-1-3-16(18)24-20(26)14-7-5-13(12-23)6-8-14/h1-11H,(H,24,26)
Stored Murcko scaffold: n1c(sc2ccccc12)Sc3ccccc3N[CH]c4ccccc4

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: 4; 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: 119.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 421.925 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.075; 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: 53.9%
Applicability domain: In domain
Scaffold similarity: 51.4%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 67.4%
Applicability domain: Outside domain
Scaffold similarity: 50.0%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 82.5%
Applicability domain: Outside domain
Scaffold similarity: 31.0%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 77.9%
Applicability domain: Outside domain
Scaffold similarity: 45.3%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 33.3%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 47.0%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 58.3%
Applicability domain: Outside domain
Scaffold similarity: 30.6%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 67.0%
Applicability domain: Outside domain
Scaffold similarity: 35.9%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 74.2%
Applicability domain: Outside domain
Scaffold similarity: 37.2%

Recorded 2026-10-29

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 30.0%

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: 60.6%
Applicability domain: Outside domain
Scaffold similarity: 25.9%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 57.9%
Applicability domain: Outside domain
Scaffold similarity: 32.6%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

Yeast Bioactive Library Cross-Kingdom
Dataset #23 · HTS 03934