Structure of molecule 156075

Molecule card · MolClass #156075

COc1cc(C)c(C(=O)Oc2cc(C)c(O)c(C(=O)O)c2C)c(O)c1C=O

COc1cc(C)c(C(=O)Oc2cc(C)c(O)c(C(=O)O)c2C)c(O)c1C=O: molecular structure, identifiers, source datasets and 21 saved model results in MolClass.

0 source records · 21 model builds with saved results

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Structure and identifiers

MolClass ID
156075
InChIKey
IGTAVCGEZLIHKG-UHFFFAOYSA-N
Canonical SMILES
O=CC=1C(O)=C(C(=O)OC=2C=C(C(O)=C(C(=O)O)C2C)C)C(=CC1OC)C
Standard InChI
InChI=1S/C19H18O8/c1-8-5-13(26-4)11(7-20)17(22)14(8)19(25)27-12-6-9(2)16(21)15(10(12)3)18(23)24/h5-7,21-22H,1-4H3,(H,23,24)
Stored Murcko scaffold
O([CH]c1ccccc1)c2ccccc2

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.

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
6
CDK 2.12 · 2026-11-02
Hydrogen bond donors
3
CDK 2.12 · 2026-11-02
Rotatable bonds
6
CDK 2.12 · 2026-11-02
Topological polar surface area
130.36 Ų
CDK 2.12 · 2026-11-02
Molecular weight
374.342 g/mol
CDK 2.12 · 2026-11-02
XLogP
4.114
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.

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence
81.0%
Applicability domain
In domain
Scaffold similarity
94.4%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
87.8%
Applicability domain
In domain
Scaffold similarity
65.0%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
59.4%
Applicability domain
In domain
Scaffold similarity
70.8%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
71.3%
Applicability domain
In domain
Scaffold similarity
54.7%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
84.3%
Applicability domain
In domain
Scaffold similarity
50.4%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
55.4%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
94.7%
Applicability domain
In domain
Scaffold similarity
81.4%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
75.0%
Applicability domain
Outside domain
Scaffold similarity
30.7%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
76.0%
Applicability domain
In domain
Scaffold similarity
84.5%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
76.7%
Applicability domain
In domain
Scaffold similarity
84.5%

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
72.5%

Recorded

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

Ensemble · model #2 · build #244

app+

Model confidence
64.3%
Applicability domain
In domain
Scaffold similarity
53.9%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
89.8%
Applicability domain
In domain
Scaffold similarity
61.8%

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
81.7%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
98.7%
Applicability domain
In domain
Scaffold similarity
81.7%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
66.3%
Applicability domain
In domain
Scaffold similarity
77.3%

Recorded

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

Ensemble · model #12 · build #23

actin-

Model confidence
73.2%
Applicability domain
In domain
Scaffold similarity
53.4%

Recorded

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

J48 · model #11 · build #157

betacelltrans-

Model confidence
86.7%
Applicability domain
In domain
Scaffold similarity
64.0%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
77.2%
Applicability domain
In domain
Scaffold similarity
55.5%

Recorded

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inactive

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
61.8%

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
In domain
Scaffold similarity
71.4%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.