Structure of molecule 156011

Molecule card · MolClass #156011

CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(N(C)C)c1ccccc1.OC(=O)C=CC(O)=O

CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(N(C)C)c1ccccc1.OC(=O)C=CC(O)=O: 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
156011
InChIKey
FSRLGULMGJGKGI-UHFFFAOYSA-N
Canonical SMILES
O=C(O)C=CC(=O)O.O=C(OCC(C=1C=CC=CC1)(N(C)C)CC)C2=CC(OC)=C(OC)C(OC)=C2
Standard InChI
InChI=1S/C22H29NO5.C4H4O4/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5;5-3(6)1-2-4(7)8/h8-14H,7,15H2,1-6H3;1-2H,(H,5,6)(H,7,8)
Stored Murcko scaffold
O([CH]c1ccccc1)CCc2ccccc2

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
7
CDK 2.12 · 2026-11-02
Hydrogen bond donors
2
CDK 2.12 · 2026-11-02
Rotatable bonds
12
CDK 2.12 · 2026-11-02
Topological polar surface area
131.83 Ų
CDK 2.12 · 2026-11-02
Molecular weight
503.543 g/mol
CDK 2.12 · 2026-11-02
XLogP
3.153
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
86.4%
Applicability domain
In domain
Scaffold similarity
83.9%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
95.6%
Applicability domain
In domain
Scaffold similarity
88.9%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
55.1%
Applicability domain
In domain
Scaffold similarity
52.6%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
63.5%
Applicability domain
Outside domain
Scaffold similarity
43.6%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
77.7%
Applicability domain
In domain
Scaffold similarity
55.5%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
49.4%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
99.5%
Applicability domain
In domain
Scaffold similarity
51.7%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
68.0%
Applicability domain
Outside domain
Scaffold similarity
39.9%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
78.0%
Applicability domain
In domain
Scaffold similarity
77.0%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
98.4%
Applicability domain
In domain
Scaffold similarity
77.5%

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
53.4%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
53.7%
Applicability domain
Outside domain
Scaffold similarity
41.3%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
86.2%
Applicability domain
In domain
Scaffold similarity
51.6%

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
62.8%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
97.0%
Applicability domain
In domain
Scaffold similarity
62.9%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
89.5%
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
83.2%
Applicability domain
In domain
Scaffold similarity
68.1%

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
52.1%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
94.7%
Applicability domain
In domain
Scaffold similarity
75.6%

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
54.3%

Recorded

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence
66.4%
Applicability domain
In domain
Scaffold similarity
58.6%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.