Structure of molecule 81266

Molecule card · MolClass #81266

S 09951

S 09951: 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 09951Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
81266
InChIKey
CDNLWJKHJRCMDV-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)C(C#N)=C2C=CC(C=C2)=NO
Standard InChI
InChI=1S/C15H12N2O2/c1-19-14-8-4-12(5-9-14)15(10-16)11-2-6-13(17-18)7-3-11/h2-9,18H,1H3
Stored Murcko scaffold
c1ccc(cc1)C=C2C=C[CH]C=C2

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
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
65.61 Ų
CDK 2.12 · 2026-08-19
Molecular weight
252.269 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.087
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
96.0%
Applicability domain
In domain
Scaffold similarity
57.4%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
88.4%
Applicability domain
In domain
Scaffold similarity
60.8%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
75.9%
Applicability domain
Outside domain
Scaffold similarity
45.0%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
67.9%
Applicability domain
Outside domain
Scaffold similarity
35.6%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
67.5%
Applicability domain
Outside domain
Scaffold similarity
45.6%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
42.5%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
74.0%
Applicability domain
Outside domain
Scaffold similarity
31.5%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence
61.0%
Applicability domain
In domain
Scaffold similarity
69.2%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
89.9%
Applicability domain
In domain
Scaffold similarity
73.9%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
95.2%
Applicability domain
In domain
Scaffold similarity
57.6%

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
27.5%

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
56.1%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · S 09951