Structure of molecule 2187

Molecule card · MolClass #2187

ANHYDROBRAZILIC ACID

ANHYDROBRAZILIC ACID: 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
ANHYDROBRAZILIC ACIDCompound accumulation in C. elegans · compound_name
MolClass ID
2187
InChIKey
KVQVEJPIQHNLTM-UHFFFAOYSA-N
Canonical SMILES
COc1ccc2C(=O)C(=COc2(c1))CC(=O)O
Standard InChI
InChI=1S/C12H10O5/c1-16-8-2-3-9-10(5-8)17-6-7(12(9)15)4-11(13)14/h2-3,5-6H,4H2,1H3,(H,13,14)
Stored Murcko scaffold
O1C=C[CH]c2ccccc12

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.

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
72.83 Ų
CDK 2.12 · 2026-08-19
Molecular weight
234.205 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.976
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
78.2%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
84.7%
Applicability domain
In domain
Scaffold similarity
76.6%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
78.9%
Applicability domain
In domain
Scaffold similarity
50.1%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
61.3%
Applicability domain
In domain
Scaffold similarity
58.2%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
87.5%
Applicability domain
In domain
Scaffold similarity
51.7%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
70.9%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence
98.0%
Applicability domain
Outside domain
Scaffold similarity
44.1%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
80.0%
Applicability domain
Outside domain
Scaffold similarity
40.0%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
85.0%
Applicability domain
In domain
Scaffold similarity
56.6%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
78.7%
Applicability domain
In domain
Scaffold similarity
57.0%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
95.2%
Applicability domain
In domain
Scaffold similarity
68.6%

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
33.7%

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
Outside domain
Scaffold similarity
44.1%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound accumulation in C. elegans

    Dataset #4 · -2.77186309642003