Structure of molecule 937

Molecule card · MolClass #937

LOPAC 01157

LOPAC 01157: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

4 source records · 13 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
PhloretinCompound induced Neuronal Stem Cell Differentiation · compound_name
4788P.falciparum Sensitivity · compound_name
MolClass ID
937
InChIKey
VGEREEWJJVICBM-UHFFFAOYSA-N
Canonical SMILES
Oc1ccc(cc1)CCC(=O)c2c(O)cc(O)cc2(O)
Standard InChI
InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2
Stored Murcko scaffold
c1ccc(cc1)[CH]CCc2ccccc2

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
97.99 Ų
CDK 2.12 · 2026-08-19
Molecular weight
274.269 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.831
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

active

Model confidence
52.6%
Applicability domain
In domain
Scaffold similarity
94.3%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
91.7%
Applicability domain
In domain
Scaffold similarity
89.6%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
51.8%
Applicability domain
In domain
Scaffold similarity
84.1%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
50.2%
Applicability domain
Outside domain
Scaffold similarity
47.1%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
89.4%
Applicability domain
In domain
Scaffold similarity
68.7%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
65.4%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence
96.1%
Applicability domain
In domain
Scaffold similarity
63.3%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
55.5%
Applicability domain
In domain
Scaffold similarity
57.0%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
94.0%
Applicability domain
In domain
Scaffold similarity
88.2%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
59.8%
Applicability domain
In domain
Scaffold similarity
89.4%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence
99.5%
Applicability domain
In domain
Scaffold similarity
62.9%

Recorded

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

Ensemble · model #2 · build #244

app+

Model confidence
62.4%
Applicability domain
In domain
Scaffold similarity
51.3%

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
In domain
Scaffold similarity
86.9%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 970

  • Toxicity Benchmark

    Dataset #5 · 60-82-2

  • Ames Categorization

    Dataset #6 · 60-82-2

  • P.falciparum Sensitivity

    Dataset #8 · 4788