Structure of molecule 156351

Molecule card · MolClass #156351

CC(=O)Oc1c(Cl)c(C)c2Oc3c(Cl)c(OC(C)=O)c(Cl)c(C)c3C(=O)Oc2c1Cl

CC(=O)Oc1c(Cl)c(C)c2Oc3c(Cl)c(OC(C)=O)c(Cl)c(C)c3C(=O)Oc2c1Cl: molecular structure, identifiers, source datasets and 21 saved model results in MolClass.

0 source records · 21 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID
156351
InChIKey
VCSFYFAZNRGDJK-UHFFFAOYSA-N
Canonical SMILES
O=C1OC2=C(Cl)C(OC(=O)C)=C(Cl)C(=C2OC3=C(Cl)C(OC(=O)C)=C(Cl)C(=C13)C)C
Standard InChI
InChI=1S/C19H12Cl4O7/c1-5-9-15(12(22)16(10(5)20)27-7(3)24)29-14-6(2)11(21)17(28-8(4)25)13(23)18(14)30-19(9)26/h1-4H3
Stored Murcko scaffold
O1[CH]c2ccccc2Oc3ccccc13

Registry normalization: IMPORTED_CDK_2_12. 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
3
CDK 2.12 · 2026-11-02
Hydrogen bond donors
0
CDK 2.12 · 2026-11-02
Rotatable bonds
4
CDK 2.12 · 2026-11-02
Topological polar surface area
88.13 Ų
CDK 2.12 · 2026-11-02
Molecular weight
494.107 g/mol
CDK 2.12 · 2026-11-02
XLogP
5.225
CDK 2.12 · 2026-11-02

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence
91.2%
Applicability domain
In domain
Scaffold similarity
52.5%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
95.8%
Applicability domain
In domain
Scaffold similarity
52.8%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence
53.8%
Applicability domain
In domain
Scaffold similarity
66.4%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
73.5%
Applicability domain
In domain
Scaffold similarity
67.3%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
65.8%
Applicability domain
Outside domain
Scaffold similarity
49.8%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
61.3%
Applicability domain
Outside domain
Scaffold similarity
41.5%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
67.8%
Applicability domain
Outside domain
Scaffold similarity
41.8%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence
63.2%
Applicability domain
Outside domain
Scaffold similarity
50.0%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
54.7%

Recorded

ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts

Ensemble · model #12 · build #23

actin+

Model confidence
73.6%
Applicability domain
Outside domain
Scaffold similarity
44.8%

Recorded

BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations

J48 · model #11 · build #157

betacelltrans+

Model confidence
75.4%
Applicability domain
Outside domain
Scaffold similarity
45.3%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
99.8%
Applicability domain
In domain
Scaffold similarity
52.9%

Recorded

HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction

Ensemble · model #9 · build #20

Hsp90_ppi+

Model confidence
80.3%
Applicability domain
Outside domain
Scaffold similarity
44.2%

Recorded

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inactive

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
46.2%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
56.6%
Applicability domain
Outside domain
Scaffold similarity
32.3%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
89.0%
Applicability domain
In domain
Scaffold similarity
65.5%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
67.3%
Applicability domain
In domain
Scaffold similarity
65.5%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
65.6%

Recorded

Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole

Ensemble · model #3 · build #17

No Synergy

Model confidence
91.9%
Applicability domain
Outside domain
Scaffold similarity
49.8%

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
37.3%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
83.4%
Applicability domain
Outside domain
Scaffold similarity
46.2%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.