Structure of molecule 2340

Molecule card · MolClass #2340

BENZYL BENZOATE

BENZYL BENZOATE: 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
BENZYL BENZOATECompound accumulation in C. elegans · compound_name
MolClass ID
2340
InChIKey
SESFRYSPDFLNCH-UHFFFAOYSA-N
Canonical SMILES
O=C(OCc1ccccc1)c2ccccc2
Standard InChI
InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2
Stored Murcko scaffold
O([CH]c1ccccc1)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.

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
26.3 Ų
CDK 2.12 · 2026-08-19
Molecular weight
212.244 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.668
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
66.1%
Applicability domain
In domain
Scaffold similarity
76.8%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
71.5%
Applicability domain
In domain
Scaffold similarity
73.8%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
51.8%
Applicability domain
In domain
Scaffold similarity
60.1%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
66.3%
Applicability domain
Outside domain
Scaffold similarity
32.8%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
55.6%
Applicability domain
In domain
Scaffold similarity
59.1%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
55.9%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
94.0%
Applicability domain
Outside domain
Scaffold similarity
46.7%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
89.8%
Applicability domain
Outside domain
Scaffold similarity
34.2%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
65.0%
Applicability domain
In domain
Scaffold similarity
85.7%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
90.4%
Applicability domain
In domain
Scaffold similarity
85.7%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence
97.8%
Applicability domain
In domain
Scaffold similarity
62.6%

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
33.4%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
84.5%
Applicability domain
Outside domain
Scaffold similarity
44.0%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound accumulation in C. elegans

    Dataset #4 · 2.82406216476486