Structure of molecule 2318

Molecule card · MolClass #2318

DEOXYSAPPANONE B 7,3'-DIMETHYL ETHER ACETATE

DEOXYSAPPANONE B 7,3'-DIMETHYL ETHER ACETATE: 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
DEOXYSAPPANONE B 7,3'-DIMETHYL ETHER ACETATECompound accumulation in C. elegans · compound_name
MolClass ID
2318
InChIKey
BXJAMTIXSSLKAH-UHFFFAOYSA-N
Canonical SMILES
COc1ccc2C(=O)C(COc2(c1))Cc3ccc(OC)c(c3)OC(C)=O
Standard InChI
InChI=1S/C20H20O6/c1-12(21)26-19-9-13(4-7-17(19)24-3)8-14-11-25-18-10-15(23-2)5-6-16(18)20(14)22/h4-7,9-10,14H,8,11H2,1-3H3
Stored Murcko scaffold
O1c2ccccc2[CH]C(C1)Cc3ccccc3

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
71.06 Ų
CDK 2.12 · 2026-08-19
Molecular weight
356.37 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.519
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
65.6%
Applicability domain
In domain
Scaffold similarity
78.2%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
62.1%
Applicability domain
In domain
Scaffold similarity
81.7%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
57.9%
Applicability domain
In domain
Scaffold similarity
67.0%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
62.7%
Applicability domain
Outside domain
Scaffold similarity
40.1%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
68.9%
Applicability domain
In domain
Scaffold similarity
65.8%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
70.1%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
65.7%
Applicability domain
Outside domain
Scaffold similarity
41.9%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
54.0%
Applicability domain
Outside domain
Scaffold similarity
39.8%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
87.0%
Applicability domain
In domain
Scaffold similarity
67.6%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
75.9%
Applicability domain
In domain
Scaffold similarity
65.5%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
87.3%

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
40.9%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
67.7%
Applicability domain
In domain
Scaffold similarity
73.4%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound accumulation in C. elegans

    Dataset #4 · -6.13753742682416

  • BetaCell Transdifferentiation

    Dataset #11 · 3054809