Structure of molecule 59172

Molecule card · MolClass #59172

FM 00136

FM 00136: 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
FM 00136Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
59172
InChIKey
UJNRFMIPHRZNRJ-UHFFFAOYSA-N
Canonical SMILES
N#CC(C#N)C(CC(=O)c1ccccc1)c2ccccc2
Standard InChI
InChI=1S/C18H14N2O/c19-12-16(13-20)17(14-7-3-1-4-8-14)11-18(21)15-9-5-2-6-10-15/h1-10,16-17H,11H2
Stored Murcko scaffold
c1ccc(cc1)[CH]CCc2ccccc2

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
3
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
64.65 Ų
CDK 2.12 · 2026-08-19
Molecular weight
274.317 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.391
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
52.7%
Applicability domain
In domain
Scaffold similarity
94.3%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
82.1%
Applicability domain
In domain
Scaffold similarity
89.6%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
54.7%
Applicability domain
In domain
Scaffold similarity
84.1%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
53.4%
Applicability domain
Outside domain
Scaffold similarity
47.1%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
51.0%
Applicability domain
In domain
Scaffold similarity
68.7%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
65.4%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
85.3%
Applicability domain
In domain
Scaffold similarity
57.0%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
86.0%
Applicability domain
In domain
Scaffold similarity
88.2%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
80.9%
Applicability domain
In domain
Scaffold similarity
89.4%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence
97.7%
Applicability domain
In domain
Scaffold similarity
62.9%

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
In domain
Scaffold similarity
51.3%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
90.1%
Applicability domain
In domain
Scaffold similarity
86.9%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · FM 00136