Structure of molecule 80924

Molecule card · MolClass #80924

DP 00325

DP 00325: 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
DP 00325Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
80924
InChIKey
ZDZSRZQASJUVNJ-UHFFFAOYSA-N
Canonical SMILES
CC1CCN(CC1)S(=O)(=O)c2cc(c(cc2Cl)Cl)Cl
Standard InChI
InChI=1S/C12H14Cl3NO2S/c1-8-2-4-16(5-3-8)19(17,18)12-7-10(14)9(13)6-11(12)15/h6-8H,2-5H2,1H3
Stored Murcko scaffold
S(c1ccccc1)N2CCCCC2

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
3
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
45.76 Ų
CDK 2.12 · 2026-08-19
Molecular weight
342.67 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.348
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
50.5%
Applicability domain
In domain
Scaffold similarity
89.6%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence
76.6%
Applicability domain
In domain
Scaffold similarity
78.9%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
77.5%
Applicability domain
Outside domain
Scaffold similarity
44.3%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
58.9%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
95.3%
Applicability domain
In domain
Scaffold similarity
57.5%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
72.5%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
89.0%
Applicability domain
Outside domain
Scaffold similarity
32.4%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
77.0%
Applicability domain
In domain
Scaffold similarity
50.8%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
99.0%
Applicability domain
In domain
Scaffold similarity
55.3%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
99.1%
Applicability domain
Outside domain
Scaffold similarity
46.4%

Recorded

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

Ensemble · model #2 · build #244

app+

Model confidence
63.5%
Applicability domain
Outside domain
Scaffold similarity
28.9%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
84.6%
Applicability domain
In domain
Scaffold similarity
58.0%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · DP 00325