Structure of molecule 2159

Molecule card · MolClass #2159

RESVERATROL

RESVERATROL: 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
RESVERATROLCompound accumulation in C. elegans · compound_name
MolClass ID
2159
InChIKey
LUKBXSAWLPMMSZ-UHFFFAOYSA-N
Canonical SMILES
Oc1ccc(cc1)C=Cc2cc(O)cc(O)c2
Standard InChI
InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H
Stored Murcko scaffold
c1ccc(cc1)C=Cc2ccccc2

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
3
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
60.69 Ų
CDK 2.12 · 2026-08-19
Molecular weight
228.244 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.438
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
78.1%
Applicability domain
In domain
Scaffold similarity
69.7%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
91.7%
Applicability domain
In domain
Scaffold similarity
61.6%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
51.8%
Applicability domain
In domain
Scaffold similarity
61.9%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
81.8%
Applicability domain
Outside domain
Scaffold similarity
40.0%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
66.7%
Applicability domain
In domain
Scaffold similarity
55.1%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
52.4%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
94.2%
Applicability domain
Outside domain
Scaffold similarity
38.1%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
55.0%
Applicability domain
Outside domain
Scaffold similarity
34.3%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
73.0%
Applicability domain
In domain
Scaffold similarity
82.4%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
55.8%
Applicability domain
In domain
Scaffold similarity
81.2%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence
99.8%
Applicability domain
In domain
Scaffold similarity
60.8%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
60.5%
Applicability domain
Outside domain
Scaffold similarity
29.8%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
90.1%
Applicability domain
In domain
Scaffold similarity
65.4%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound accumulation in C. elegans

    Dataset #4 · 2.94163050148251