Structure of molecule 5588

Molecule card · MolClass #5588

116-06-3

116-06-3: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

1 source records · 13 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID
5588
InChIKey
QGLZXHRNAYXIBU-UHFFFAOYSA-N
Canonical SMILES
CNC(=O)ON=CC(C)(C)SC
Standard InChI
InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)
Stored Murcko scaffold
Not recorded

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

No scaffold is recorded for the current calculation version. This can mean an acyclic structure or an incomplete calculation; it does not mean outside the model domain.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
75.99 Ų
CDK 2.12 · 2026-08-19
Molecular weight
190.265 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.684
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
98.4%
Applicability domain
Undetermined
Scaffold similarity
Not recorded

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
89.3%
Applicability domain
Undetermined
Scaffold similarity
Not recorded

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
52.2%
Applicability domain
Undetermined
Scaffold similarity
Not recorded

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
93.8%
Applicability domain
Undetermined
Scaffold similarity
Not recorded

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
70.0%
Applicability domain
Undetermined
Scaffold similarity
Not recorded

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence
100.0%
Applicability domain
Undetermined
Scaffold similarity
Not recorded

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence
96.4%
Applicability domain
Undetermined
Scaffold similarity
Not recorded

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
88.0%
Applicability domain
Undetermined
Scaffold similarity
Not recorded

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence
51.0%
Applicability domain
Undetermined
Scaffold similarity
Not recorded

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
81.1%
Applicability domain
Undetermined
Scaffold similarity
Not recorded

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence
89.5%
Applicability domain
Undetermined
Scaffold similarity
Not recorded

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
Undetermined
Scaffold similarity
Not recorded

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
Undetermined
Scaffold similarity
Not recorded

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Toxicity Benchmark

    Dataset #5 · 116-06-3