Structure of molecule 152820

Molecule card · MolClass #152820

CCCc1ccc(OCC(=O)c2ccc(O)c(C)c2O)cc1

CCCc1ccc(OCC(=O)c2ccc(O)c(C)c2O)cc1: 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
152820
InChIKey
UTWJMUPFYHYKQT-UHFFFAOYSA-N
Canonical SMILES
O=C(C1=CC=C(O)C(=C1O)C)COC2=CC=C(C=C2)CCC
Standard InChI
InChI=1S/C18H20O4/c1-3-4-13-5-7-14(8-6-13)22-11-17(20)15-9-10-16(19)12(2)18(15)21/h5-10,19,21H,3-4,11H2,1-2H3
Stored Murcko scaffold
O(c1ccccc1)C[CH]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
3
CDK 2.12 · 2026-10-30
Hydrogen bond donors
2
CDK 2.12 · 2026-10-30
Rotatable bonds
6
CDK 2.12 · 2026-10-30
Topological polar surface area
66.76 Ų
CDK 2.12 · 2026-10-30
Molecular weight
300.35 g/mol
CDK 2.12 · 2026-10-30
XLogP
4.611
CDK 2.12 · 2026-10-30

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
98.7%
Applicability domain
In domain
Scaffold similarity
55.9%

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
61.9%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence
89.0%
Applicability domain
In domain
Scaffold similarity
71.1%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
85.0%
Applicability domain
In domain
Scaffold similarity
80.2%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
67.3%
Applicability domain
In domain
Scaffold similarity
53.9%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
61.4%
Applicability domain
Outside domain
Scaffold similarity
45.8%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
78.6%
Applicability domain
In domain
Scaffold similarity
50.3%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
75.7%
Applicability domain
Outside domain
Scaffold similarity
50.0%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
49.1%

Recorded

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

Ensemble · model #12 · build #23

actin+

Model confidence
57.3%
Applicability domain
In domain
Scaffold similarity
59.2%

Recorded

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

J48 · model #11 · build #157

betacelltrans+

Model confidence
74.2%
Applicability domain
In domain
Scaffold similarity
66.2%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence
56.8%
Applicability domain
Outside domain
Scaffold similarity
49.6%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
98.8%
Applicability domain
Outside domain
Scaffold similarity
45.1%

Recorded

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inhibitor

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
53.6%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
60.0%
Applicability domain
Outside domain
Scaffold similarity
38.9%

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
64.9%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
77.6%
Applicability domain
In domain
Scaffold similarity
65.2%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
97.4%
Applicability domain
In domain
Scaffold similarity
64.9%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
80.1%
Applicability domain
In domain
Scaffold similarity
53.8%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
60.6%
Applicability domain
Outside domain
Scaffold similarity
49.5%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
78.9%
Applicability domain
In domain
Scaffold similarity
52.5%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.