Structure of molecule 2295

Molecule card · MolClass #2295

EVOXINE

EVOXINE: 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

Imported compound names
EVOXINECompound accumulation in C. elegans · compound_name
MolClass ID
2295
InChIKey
FGANMDNHTVJAHL-UHFFFAOYSA-N
Canonical SMILES
COc2c3ccoc3(nc1c2(ccc(OCC(O)C(C)(C)O)c1(OC)))
Standard InChI
InChI=1S/C18H21NO6/c1-18(2,21)13(20)9-25-12-6-5-10-14(16(12)23-4)19-17-11(7-8-24-17)15(10)22-3/h5-8,13,20-21H,9H2,1-4H3
Stored Murcko scaffold
n1c2occc2cc3ccccc13

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
94.18 Ų
CDK 2.12 · 2026-08-19
Molecular weight
347.363 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.869
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
70.6%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
96.4%
Applicability domain
In domain
Scaffold similarity
72.5%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
83.8%
Applicability domain
Outside domain
Scaffold similarity
41.5%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
74.6%
Applicability domain
Outside domain
Scaffold similarity
44.3%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
79.5%
Applicability domain
Outside domain
Scaffold similarity
37.2%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
53.8%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
99.6%
Applicability domain
Outside domain
Scaffold similarity
37.8%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
68.0%
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
53.0%
Applicability domain
In domain
Scaffold similarity
66.5%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
54.3%
Applicability domain
In domain
Scaffold similarity
64.8%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
99.5%
Applicability domain
Outside domain
Scaffold similarity
44.0%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
60.6%
Applicability domain
Outside domain
Scaffold similarity
29.9%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
78.7%
Applicability domain
Outside domain
Scaffold similarity
41.8%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound accumulation in C. elegans

    Dataset #4 · -14.2095481901382