Structure of molecule 155947

Molecule card · MolClass #155947

CC(=O)OCC1OC(Oc2cc(OC(C)=O)c3C(=O)C=C(Oc3c2)c2ccc(OC(C)=O)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O

CC(=O)OCC1OC(Oc2cc(OC(C)=O)c3C(=O)C=C(Oc3c2)c2ccc(OC(C)=O)cc2)C(OC(C)=O)C(OC(…: 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
155947
InChIKey
PLEXAABBVJNISH-UHFFFAOYSA-N
Canonical SMILES
O=C(OC=1C=CC(=CC1)C=2OC=3C=C(OC4OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C4OC(=O)C)C=C(OC(=O)C)C3C(=O)C2)C
Standard InChI
InChI=1S/C33H32O16/c1-15(34)41-14-28-30(44-18(4)37)31(45-19(5)38)32(46-20(6)39)33(49-28)47-23-11-26(43-17(3)36)29-24(40)13-25(48-27(29)12-23)21-7-9-22(10-8-21)42-16(2)35/h7-13,28,30-33H,14H2,1-6H3
Stored Murcko scaffold
O1C(=C[CH]c2ccc(OC3OCCCC3)cc12)c4ccccc4

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
12
CDK 2.12 · 2026-11-02
Hydrogen bond donors
0
CDK 2.12 · 2026-11-02
Rotatable bonds
16
CDK 2.12 · 2026-11-02
Topological polar surface area
202.56 Ų
CDK 2.12 · 2026-11-02
Molecular weight
684.599 g/mol
CDK 2.12 · 2026-11-02
XLogP
3.163
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
100.0%
Applicability domain
In domain
Scaffold similarity
52.9%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
90.6%
Applicability domain
In domain
Scaffold similarity
52.9%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
71.3%
Applicability domain
In domain
Scaffold similarity
74.2%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
70.3%
Applicability domain
In domain
Scaffold similarity
70.5%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
67.0%
Applicability domain
In domain
Scaffold similarity
58.9%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
78.2%
Applicability domain
Outside domain
Scaffold similarity
48.1%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
68.9%
Applicability domain
Outside domain
Scaffold similarity
46.2%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
68.7%
Applicability domain
Outside domain
Scaffold similarity
36.4%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
68.3%

Recorded

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

Ensemble · model #12 · build #23

actin+

Model confidence
57.3%
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
76.2%
Applicability domain
In domain
Scaffold similarity
56.3%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
47.7%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi+

Model confidence
91.2%
Applicability domain
In domain
Scaffold similarity
57.6%

Recorded

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inhibitor

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
46.7%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
71.1%
Applicability domain
Outside domain
Scaffold similarity
38.0%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
84.0%
Applicability domain
In domain
Scaffold similarity
55.4%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
72.3%
Applicability domain
In domain
Scaffold similarity
55.4%

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
69.2%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
72.9%
Applicability domain
In domain
Scaffold similarity
52.8%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
55.0%
Applicability domain
Outside domain
Scaffold similarity
29.0%

Recorded

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

Ensemble · model #1 · build #16

Proliferation

Model confidence
78.6%
Applicability domain
Outside domain
Scaffold similarity
47.3%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.