Structure of molecule 155654

Molecule card · MolClass #155654

CCCCCC(=O)Cc1cc(O)cc(O)c1C(=O)Oc1cc(CC(=O)CCCCC)c(C(O)=O)c(OC)c1

CCCCCC(=O)Cc1cc(O)cc(O)c1C(=O)Oc1cc(CC(=O)CCCCC)c(C(O)=O)c(OC)c1: 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
155654
InChIKey
DGXLEDCXMIJNPJ-UHFFFAOYSA-N
Canonical SMILES
O=C(O)C=1C(OC)=CC(OC(=O)C=2C(O)=CC(O)=CC2CC(=O)CCCCC)=CC1CC(=O)CCCCC
Standard InChI
InChI=1S/C29H36O9/c1-4-6-8-10-20(30)12-18-14-22(32)16-24(33)26(18)29(36)38-23-15-19(13-21(31)11-9-7-5-2)27(28(34)35)25(17-23)37-3/h14-17,32-33H,4-13H2,1-3H3,(H,34,35)
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
7
CDK 2.12 · 2026-11-01
Hydrogen bond donors
3
CDK 2.12 · 2026-11-01
Rotatable bonds
17
CDK 2.12 · 2026-11-01
Topological polar surface area
147.43 Ų
CDK 2.12 · 2026-11-01
Molecular weight
528.592 g/mol
CDK 2.12 · 2026-11-01
XLogP
5.975
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
91.4%
Applicability domain
In domain
Scaffold similarity
94.4%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
87.9%
Applicability domain
In domain
Scaffold similarity
65.0%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
70.9%
Applicability domain
In domain
Scaffold similarity
70.8%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
57.1%
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
87.7%
Applicability domain
In domain
Scaffold similarity
81.4%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
67.0%
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
97.0%
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
83.1%
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
82.0%
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
87.0%
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
92.4%
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
97.0%
Applicability domain
In domain
Scaffold similarity
81.7%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
62.7%
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
54.9%
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
75.0%
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
98.8%
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

Flu.Synergy

Model confidence
64.3%
Applicability domain
In domain
Scaffold similarity
71.4%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.