Structure of molecule 80487

Molecule card · MolClass #80487

JFD 02125

JFD 02125: 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
JFD 02125Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
80487
InChIKey
RHILJJYQHLUIJZ-UHFFFAOYSA-N
Canonical SMILES
CC(=O)Oc2ccc3C(=O)C(Oc1ccc(cc1)Cl)=C(C)Oc3(c2)
Standard InChI
InChI=1S/C18H13ClO5/c1-10-18(24-13-5-3-12(19)4-6-13)17(21)15-8-7-14(23-11(2)20)9-16(15)22-10/h3-9H,1-2H3
Stored Murcko scaffold
O1C=C(Oc2ccccc2)[CH]c3ccccc13

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
61.83 Ų
CDK 2.12 · 2026-08-19
Molecular weight
344.746 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.128
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
68.4%
Applicability domain
In domain
Scaffold similarity
74.0%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
72.2%
Applicability domain
In domain
Scaffold similarity
67.9%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
78.1%
Applicability domain
Outside domain
Scaffold similarity
46.9%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
82.1%
Applicability domain
In domain
Scaffold similarity
61.2%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
68.9%
Applicability domain
Outside domain
Scaffold similarity
48.7%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
65.2%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
53.9%
Applicability domain
Outside domain
Scaffold similarity
37.6%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
87.0%
Applicability domain
In domain
Scaffold similarity
54.5%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
72.4%
Applicability domain
In domain
Scaffold similarity
57.6%

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
57.3%

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
35.3%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
92.9%
Applicability domain
Outside domain
Scaffold similarity
42.7%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · JFD 02125