Structure of molecule 80961

Molecule card · MolClass #80961

GK 03027

GK 03027: 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
GK 03027Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
80961
InChIKey
MELLQVSEGUXCTG-UHFFFAOYSA-N
Canonical SMILES
CC(C)Cc1ccc(cc1)c2cc(N)c(C(C)=O)s2
Standard InChI
InChI=1S/C16H19NOS/c1-10(2)8-12-4-6-13(7-5-12)15-9-14(17)16(19-15)11(3)18/h4-7,9-10H,8,17H2,1-3H3
Stored Murcko scaffold
s1cccc1-c2ccccc2

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
71.33 Ų
CDK 2.12 · 2026-08-19
Molecular weight
273.395 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.441
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
82.6%
Applicability domain
In domain
Scaffold similarity
63.1%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
71.9%
Applicability domain
In domain
Scaffold similarity
53.9%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
76.7%
Applicability domain
Outside domain
Scaffold similarity
38.8%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
81.6%
Applicability domain
Outside domain
Scaffold similarity
31.1%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
95.3%
Applicability domain
Outside domain
Scaffold similarity
34.6%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
44.8%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
80.5%
Applicability domain
Outside domain
Scaffold similarity
23.5%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
58.0%
Applicability domain
Outside domain
Scaffold similarity
40.6%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
80.7%
Applicability domain
Outside domain
Scaffold similarity
49.2%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence
99.9%
Applicability domain
Outside domain
Scaffold similarity
48.8%

Recorded

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
18.7%

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
Outside domain
Scaffold similarity
35.9%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · GK 03027