Structure of molecule 155978

Molecule card · MolClass #155978

COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1

COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)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
155978
InChIKey
XNEFYCZVKIDDMS-UHFFFAOYSA-N
Canonical SMILES
O=C(C1=CC=C(OC)C=C1)CC(=O)C2=CC=C(C=C2)C(C)(C)C
Standard InChI
InChI=1S/C20H22O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15/h5-12H,13H2,1-4H3
Stored Murcko scaffold
c1ccc(cc1)[CH]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
2
CDK 2.12 · 2026-11-02
Hydrogen bond donors
0
CDK 2.12 · 2026-11-02
Rotatable bonds
6
CDK 2.12 · 2026-11-02
Topological polar surface area
43.37 Ų
CDK 2.12 · 2026-11-02
Molecular weight
310.388 g/mol
CDK 2.12 · 2026-11-02
XLogP
5.391
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
98.5%
Applicability domain
In domain
Scaffold similarity
94.3%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
75.3%
Applicability domain
In domain
Scaffold similarity
89.6%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
67.3%
Applicability domain
In domain
Scaffold similarity
84.1%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
67.6%
Applicability domain
Outside domain
Scaffold similarity
47.1%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
65.5%
Applicability domain
In domain
Scaffold similarity
68.7%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
65.4%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence
85.0%
Applicability domain
In domain
Scaffold similarity
63.3%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
73.5%
Applicability domain
In domain
Scaffold similarity
57.0%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
87.0%
Applicability domain
In domain
Scaffold similarity
88.2%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
86.8%
Applicability domain
In domain
Scaffold similarity
89.4%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence
98.2%
Applicability domain
In domain
Scaffold similarity
62.9%

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
In domain
Scaffold similarity
51.3%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
76.1%
Applicability domain
In domain
Scaffold similarity
86.9%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence
99.1%
Applicability domain
In domain
Scaffold similarity
82.7%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
94.7%
Applicability domain
In domain
Scaffold similarity
80.5%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
75.7%
Applicability domain
In domain
Scaffold similarity
84.3%

Recorded

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

Ensemble · model #12 · build #23

actin+

Model confidence
68.9%
Applicability domain
In domain
Scaffold similarity
71.3%

Recorded

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

J48 · model #11 · build #157

betacelltrans-

Model confidence
72.7%
Applicability domain
In domain
Scaffold similarity
57.6%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi+

Model confidence
90.1%
Applicability domain
In domain
Scaffold similarity
60.2%

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
87.8%

Recorded

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence
55.2%
Applicability domain
In domain
Scaffold similarity
85.4%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.