Structure of molecule 80443

Molecule card · MolClass #80443

HTS 02696

HTS 02696: 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 02696Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
80443
InChIKey
BXTMGGRLCOIKFQ-UHFFFAOYSA-N
Canonical SMILES
CCCCCc1ccc(cc1)S(=O)(=O)Nc2ncc(C)cc2Br
Standard InChI
InChI=1S/C17H21BrN2O2S/c1-3-4-5-6-14-7-9-15(10-8-14)23(21,22)20-17-16(18)11-13(2)12-19-17/h7-12H,3-6H2,1-2H3,(H,19,20)
Stored Murcko scaffold
n1ccccc1NSc2ccccc2

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
67.44 Ų
CDK 2.12 · 2026-08-19
Molecular weight
397.331 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.823
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
87.5%
Applicability domain
In domain
Scaffold similarity
59.2%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence
72.4%
Applicability domain
In domain
Scaffold similarity
72.1%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
73.9%
Applicability domain
In domain
Scaffold similarity
67.7%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
66.9%
Applicability domain
Outside domain
Scaffold similarity
48.2%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
52.2%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
55.5%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
75.0%
Applicability domain
Outside domain
Scaffold similarity
38.3%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
83.0%
Applicability domain
In domain
Scaffold similarity
55.7%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
80.9%
Applicability domain
In domain
Scaffold similarity
63.7%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
55.4%

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
35.1%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
84.1%
Applicability domain
Outside domain
Scaffold similarity
39.1%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · HTS 02696