Structure of molecule 81264

Molecule card · MolClass #81264

S 09668

S 09668: 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 09668Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
81264
InChIKey
NUOXMWHYKUBMNI-UHFFFAOYSA-N
Canonical SMILES
NC(Nc1ccc(cc1)C2CCCCC2)=S
Standard InChI
InChI=1S/C13H18N2S/c14-13(16)15-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5H2,(H3,14,15,16)
Stored Murcko scaffold
c1ccc(cc1)C2CCCCC2

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
70.14 Ų
CDK 2.12 · 2026-08-19
Molecular weight
234.362 g/mol
CDK 2.12 · 2026-08-19
XLogP
4
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
80.3%
Applicability domain
In domain
Scaffold similarity
98.9%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence
51.9%
Applicability domain
In domain
Scaffold similarity
100.0%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
57.6%
Applicability domain
In domain
Scaffold similarity
97.2%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
62.7%
Applicability domain
Outside domain
Scaffold similarity
49.7%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
75.5%
Applicability domain
In domain
Scaffold similarity
73.1%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
72.9%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
92.0%
Applicability domain
In domain
Scaffold similarity
57.2%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
67.0%
Applicability domain
In domain
Scaffold similarity
90.5%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
71.7%
Applicability domain
In domain
Scaffold similarity
93.2%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence
92.1%
Applicability domain
In domain
Scaffold similarity
63.1%

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
In domain
Scaffold similarity
56.0%

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
89.7%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · S 09668