Structure of molecule 2176

Molecule card · MolClass #2176

METHYL 7-DESHYDROXYPYROGALLIN-4-CARBOXYLATE

METHYL 7-DESHYDROXYPYROGALLIN-4-CARBOXYLATE: 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
METHYL 7-DESHYDROXYPYROGALLIN-4-CARBOXYLATECompound accumulation in C. elegans · compound_name
MolClass ID
2176
InChIKey
DQWQITFUWFBXON-UHFFFAOYSA-N
Canonical SMILES
COC(=O)C=2C=C(O)C(=O)c1c(ccc(O)c1(O))C=2
Standard InChI
InChI=1S/C13H10O6/c1-19-13(18)7-4-6-2-3-8(14)11(16)10(6)12(17)9(15)5-7/h2-5,14,16H,1H3,(H,15,17)
Stored Murcko scaffold
C=1C=Cc2ccccc2[CH]C1

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
104.06 Ų
CDK 2.12 · 2026-08-19
Molecular weight
262.215 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.649
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
96.0%
Applicability domain
In domain
Scaffold similarity
69.3%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
92.1%
Applicability domain
In domain
Scaffold similarity
67.9%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
84.6%
Applicability domain
Outside domain
Scaffold similarity
47.8%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
74.6%
Applicability domain
Outside domain
Scaffold similarity
42.1%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
94.1%
Applicability domain
Outside domain
Scaffold similarity
39.5%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
38.7%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
95.8%
Applicability domain
Outside domain
Scaffold similarity
33.8%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
62.3%
Applicability domain
Outside domain
Scaffold similarity
36.4%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence
52.0%
Applicability domain
In domain
Scaffold similarity
59.7%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
59.3%
Applicability domain
In domain
Scaffold similarity
60.2%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
99.9%
Applicability domain
In domain
Scaffold similarity
67.9%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
78.6%
Applicability domain
Outside domain
Scaffold similarity
29.5%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
95.7%
Applicability domain
In domain
Scaffold similarity
58.1%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound accumulation in C. elegans

    Dataset #4 · -9.45205753961304