Structure of molecule 2192

Molecule card · MolClass #2192

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.: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

2 source records · 13 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
.Compound accumulation in C. elegans · compound_name
MolClass ID
2192
InChIKey
LJMFGBZVIQCIAV-UHFFFAOYSA-N
Canonical SMILES
COc2c(ccc1OC(C)(C)CCc12)C(=O)O
Standard InChI
InChI=1S/C13H16O4/c1-13(2)7-6-8-10(17-13)5-4-9(12(14)15)11(8)16-3/h4-5H,6-7H2,1-3H3,(H,14,15)
Stored Murcko scaffold
O1c2ccccc2CCC1

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
55.76 Ų
CDK 2.12 · 2026-08-19
Molecular weight
236.264 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.548
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
93.6%
Applicability domain
In domain
Scaffold similarity
85.2%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
96.4%
Applicability domain
In domain
Scaffold similarity
90.4%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
64.4%
Applicability domain
In domain
Scaffold similarity
67.9%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
50.2%
Applicability domain
Outside domain
Scaffold similarity
42.5%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
81.0%
Applicability domain
In domain
Scaffold similarity
69.1%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
69.5%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
71.5%
Applicability domain
Outside domain
Scaffold similarity
44.5%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
54.0%
Applicability domain
Outside domain
Scaffold similarity
40.2%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
76.0%
Applicability domain
In domain
Scaffold similarity
69.9%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
72.1%
Applicability domain
In domain
Scaffold similarity
74.8%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
99.3%
Applicability domain
In domain
Scaffold similarity
83.0%

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
44.0%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
84.6%
Applicability domain
In domain
Scaffold similarity
73.6%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound accumulation in C. elegans

    Dataset #4 · -9.15015200909854

  • Auto-fluorescence Prediction

    Dataset #13 · 2060377