Structure of molecule 80655

Molecule card · MolClass #80655

S 02337

S 02337: 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
S 02337Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
80655
InChIKey
GIXOKGXKOBYCOY-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1(OC))C(CC(=O)c2ccccc2)Sc3ccccc3(N)
Standard InChI
InChI=1S/C23H23NO3S/c1-26-20-13-12-17(14-21(20)27-2)23(28-22-11-7-6-10-18(22)24)15-19(25)16-8-4-3-5-9-16/h3-14,23H,15,24H2,1-2H3
Stored Murcko scaffold
S(c1ccccc1)C(c2ccccc2)C[CH]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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
86.85 Ų
CDK 2.12 · 2026-08-19
Molecular weight
393.501 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.343
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
88.8%
Applicability domain
In domain
Scaffold similarity
57.0%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
62.4%
Applicability domain
In domain
Scaffold similarity
51.4%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
54.2%
Applicability domain
Outside domain
Scaffold similarity
41.7%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
92.6%
Applicability domain
Outside domain
Scaffold similarity
33.2%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
92.0%
Applicability domain
Outside domain
Scaffold similarity
40.0%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
37.6%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
65.5%
Applicability domain
Outside domain
Scaffold similarity
31.5%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
54.0%
Applicability domain
Outside domain
Scaffold similarity
43.1%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
52.7%
Applicability domain
Outside domain
Scaffold similarity
38.4%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
68.4%
Applicability domain
Outside domain
Scaffold similarity
33.4%

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
34.2%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
80.6%
Applicability domain
Outside domain
Scaffold similarity
40.5%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · S 02337