Structure of molecule 155562

Molecule card · MolClass #155562

Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(COC(=O)C=CC(=O)O)c(O)c(C(=O)O)c(C)c1O2

Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(COC(=O)C=CC(=O)O)c(O)c(C(=O)O)c(C)c1O2: 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
155562
InChIKey
VEGGRTFDFMUBPD-UHFFFAOYSA-N
Canonical SMILES
O=CC1=C(O)C=C(C=2C(=O)OC3=C(OC12)C(=C(C(=O)O)C(O)=C3COC(=O)C=CC(=O)O)C)C
Standard InChI
InChI=1S/C22H16O12/c1-8-5-12(24)10(6-23)19-15(8)22(31)34-20-11(7-32-14(27)4-3-13(25)26)17(28)16(21(29)30)9(2)18(20)33-19/h3-6,24,28H,7H2,1-2H3,(H,25,26)(H,29,30)
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
10
CDK 2.12 · 2026-11-01
Hydrogen bond donors
4
CDK 2.12 · 2026-11-01
Rotatable bonds
7
CDK 2.12 · 2026-11-01
Topological polar surface area
193.96 Ų
CDK 2.12 · 2026-11-01
Molecular weight
472.356 g/mol
CDK 2.12 · 2026-11-01
XLogP
2.328
CDK 2.12 · 2026-11-01

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
81.0%
Applicability domain
In domain
Scaffold similarity
66.4%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
87.8%
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
81.8%
Applicability domain
Outside domain
Scaffold similarity
41.5%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
84.3%
Applicability domain
Outside domain
Scaffold similarity
41.8%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

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

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
99.9%
Applicability domain
In domain
Scaffold similarity
52.9%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
59.4%
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
85.0%
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
73.9%
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

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

Ensemble · model #2 · build #244

app+

Model confidence
100.0%
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
89.0%
Applicability domain
Outside domain
Scaffold similarity
46.2%

Recorded

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
52.5%

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

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
68.7%
Applicability domain
Outside domain
Scaffold similarity
50.0%

Recorded

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

Ensemble · model #12 · build #23

actin-

Model confidence
75.5%
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
74.1%
Applicability domain
Outside domain
Scaffold similarity
45.3%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
85.9%
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

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
83.0%
Applicability domain
Outside domain
Scaffold similarity
49.8%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.