Structure of molecule 80484

Molecule card · MolClass #80484

JFD 01898

JFD 01898: 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 01898Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
80484
InChIKey
JRSLAXDKWLZOMY-UHFFFAOYSA-N
Canonical SMILES
O=C(CSc2nnnn2(c1ccccc1))c3ccccc3
Standard InChI
InChI=1S/C15H12N4OS/c20-14(12-7-3-1-4-8-12)11-21-15-16-17-18-19(15)13-9-5-2-6-10-13/h1-10H,11H2
Stored Murcko scaffold
n1nc(SC[CH]c2ccccc2)n(n1)-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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
85.97 Ų
CDK 2.12 · 2026-08-19
Molecular weight
296.349 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.624
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
81.0%
Applicability domain
In domain
Scaffold similarity
57.5%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
96.9%
Applicability domain
In domain
Scaffold similarity
54.6%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
58.4%
Applicability domain
Outside domain
Scaffold similarity
25.3%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
59.0%
Applicability domain
Outside domain
Scaffold similarity
37.8%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
95.3%
Applicability domain
Outside domain
Scaffold similarity
28.6%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
68.4%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
78.3%
Applicability domain
Outside domain
Scaffold similarity
23.8%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
55.0%
Applicability domain
Outside domain
Scaffold similarity
27.2%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
59.2%
Applicability domain
Outside domain
Scaffold similarity
26.1%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
99.8%
Applicability domain
Outside domain
Scaffold similarity
21.7%

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
21.4%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
84.5%
Applicability domain
Outside domain
Scaffold similarity
24.2%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · JFD 01898