Structure of molecule 81152

Molecule card · MolClass #81152

RF 00662

RF 00662: 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
RF 00662Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
81152
InChIKey
JLRPBEAXLCQKGS-UHFFFAOYSA-N
Canonical SMILES
Cc1nc(c(C#N)c(C)c1[N+](=O)[O-])S(=O)(=O)c2ccccc2
Standard InChI
InChI=1S/C14H11N3O4S/c1-9-12(8-15)14(16-10(2)13(9)17(18)19)22(20,21)11-6-4-3-5-7-11/h3-7H,1-2H3
Stored Murcko scaffold
n1ccccc1Sc2ccccc2

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
122.34 Ų
CDK 2.12 · 2026-08-19
Molecular weight
317.321 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.989
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
91.7%
Applicability domain
In domain
Scaffold similarity
74.8%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
88.0%
Applicability domain
In domain
Scaffold similarity
71.3%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
71.0%
Applicability domain
Outside domain
Scaffold similarity
34.3%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
52.4%
Applicability domain
Outside domain
Scaffold similarity
45.1%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
32.0%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
48.9%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
52.0%
Applicability domain
Outside domain
Scaffold similarity
29.3%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
54.0%
Applicability domain
Outside domain
Scaffold similarity
38.4%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
79.2%
Applicability domain
Outside domain
Scaffold similarity
35.7%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
99.7%
Applicability domain
Outside domain
Scaffold similarity
31.1%

Recorded

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app+

Model confidence
82.0%
Applicability domain
Outside domain
Scaffold similarity
26.5%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
87.0%
Applicability domain
Outside domain
Scaffold similarity
31.2%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · RF 00662