Structure of molecule 80788

Molecule card · MolClass #80788

SPB 07708

SPB 07708: 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
SPB 07708Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
80788
InChIKey
JLQXGEOSIHYKNN-UHFFFAOYSA-N
Canonical SMILES
CC(=O)C(C(C)=O)Sc2nc1ccccc1s2
Standard InChI
InChI=1S/C12H11NO2S2/c1-7(14)11(8(2)15)17-12-13-9-5-3-4-6-10(9)16-12/h3-6,11H,1-2H3
Stored Murcko scaffold
n1csc2ccccc12

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
100.57 Ų
CDK 2.12 · 2026-08-19
Molecular weight
265.354 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.695
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
96.0%
Applicability domain
In domain
Scaffold similarity
82.5%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
71.9%
Applicability domain
In domain
Scaffold similarity
83.1%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
86.6%
Applicability domain
Outside domain
Scaffold similarity
48.3%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
86.5%
Applicability domain
In domain
Scaffold similarity
53.2%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
52.1%
Applicability domain
In domain
Scaffold similarity
50.2%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
68.8%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
91.0%
Applicability domain
Outside domain
Scaffold similarity
33.7%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
85.0%
Applicability domain
In domain
Scaffold similarity
61.1%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
64.3%
Applicability domain
In domain
Scaffold similarity
70.1%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
99.3%
Applicability domain
Outside domain
Scaffold similarity
47.1%

Recorded

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app-

Model confidence
79.1%
Applicability domain
Outside domain
Scaffold similarity
26.0%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
74.7%
Applicability domain
Outside domain
Scaffold similarity
49.4%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · SPB 07708