Structure of molecule 80458

Molecule card · MolClass #80458

HTS 05109

HTS 05109: 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 05109Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
80458
InChIKey
ZWMGAYGYCXYGJO-UHFFFAOYSA-N
Canonical SMILES
N#Cc1ccc(cc1)NC(=O)Nc3cccc2ccccc23
Standard InChI
InChI=1S/C18H13N3O/c19-12-13-8-10-15(11-9-13)20-18(22)21-17-7-3-5-14-4-1-2-6-16(14)17/h1-11H,(H2,20,21,22)
Stored Murcko scaffold
c1ccc(cc1)N[CH]Nc2cccc3ccccc32

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
64.92 Ų
CDK 2.12 · 2026-08-19
Molecular weight
287.316 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.471
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
51.2%
Applicability domain
In domain
Scaffold similarity
82.4%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence
94.5%
Applicability domain
In domain
Scaffold similarity
78.3%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
60.5%
Applicability domain
Outside domain
Scaffold similarity
46.6%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
85.6%
Applicability domain
Outside domain
Scaffold similarity
42.7%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
72.2%
Applicability domain
Outside domain
Scaffold similarity
43.3%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
57.8%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
84.0%
Applicability domain
Outside domain
Scaffold similarity
32.0%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence
62.0%
Applicability domain
In domain
Scaffold similarity
70.4%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
81.9%
Applicability domain
In domain
Scaffold similarity
64.7%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence
60.1%
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
97.6%
Applicability domain
Outside domain
Scaffold similarity
30.7%

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
In domain
Scaffold similarity
65.8%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · HTS 05109