Molecule card · MolClass #80561

ML 00080

ML 00080: 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: ML 00080Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 80561
InChIKey: PZBYOYOPSLROQJ-UHFFFAOYSA-N
Canonical SMILES: Br.Cc1ccc(c(C)c1)c2csc(n2)c3cccnc3
Standard InChI: InChI=1S/C16H14N2S.BrH/c1-11-5-6-14(12(2)8-11)15-10-19-16(18-15)13-4-3-7-17-9-13;/h3-10H,1-2H3;1H
Stored Murcko scaffold: n1cccc(c1)-c2nc(cs2)-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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 54.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 347.274 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.903; 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: 79.0%
Applicability domain: In domain
Scaffold similarity: 61.2%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 71.5%
Applicability domain: In domain
Scaffold similarity: 66.7%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 74.3%
Applicability domain: Outside domain
Scaffold similarity: 27.6%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 70.9%
Applicability domain: Outside domain
Scaffold similarity: 44.9%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 88.7%
Applicability domain: Outside domain
Scaffold similarity: 42.2%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 50.8%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 91.0%
Applicability domain: Outside domain
Scaffold similarity: 30.0%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 75.0%
Applicability domain: Outside domain
Scaffold similarity: 37.6%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 62.7%
Applicability domain: Outside domain
Scaffold similarity: 44.3%

Recorded 2026-10-29

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence: 98.2%
Applicability domain: Outside domain
Scaffold similarity: 36.8%

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: 20.5%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 92.9%
Applicability domain: Outside domain
Scaffold similarity: 30.5%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

Yeast Bioactive Library Cross-Kingdom
Dataset #23 · ML 00080