Structure of molecule 155762

Molecule card · MolClass #155762

CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O

CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)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
155762
InChIKey
WDJUZGPOPHTGOT-UHFFFAOYSA-N
Canonical SMILES
O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(OC8OC(C)C(O)C(O)C8)C(O)C7)C(O)C6)CCC5(C)C4CCC23C
Standard InChI
InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3
Stored Murcko scaffold
O1[CH]C=C(C1)C2CCC3C2CCC4C5CCC(OC6OCC(OC7OCC(OC8OCCCC8)CC7)CC6)CC5CCC34

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
13
CDK 2.12 · 2026-11-01
Hydrogen bond donors
5
CDK 2.12 · 2026-11-01
Rotatable bonds
7
CDK 2.12 · 2026-11-01
Topological polar surface area
182.83 Ų
CDK 2.12 · 2026-11-01
Molecular weight
764.941 g/mol
CDK 2.12 · 2026-11-01
XLogP
3.415
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

inactive

Model confidence
97.2%
Applicability domain
In domain
Scaffold similarity
63.4%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
81.7%
Applicability domain
In domain
Scaffold similarity
73.8%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
51.8%
Applicability domain
In domain
Scaffold similarity
74.8%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
86.4%
Applicability domain
Outside domain
Scaffold similarity
31.0%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
86.1%
Applicability domain
In domain
Scaffold similarity
71.8%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
62.7%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
99.8%
Applicability domain
In domain
Scaffold similarity
56.9%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
72.5%
Applicability domain
Outside domain
Scaffold similarity
40.8%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
66.0%
Applicability domain
In domain
Scaffold similarity
71.5%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
83.3%
Applicability domain
In domain
Scaffold similarity
75.0%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
99.8%
Applicability domain
In domain
Scaffold similarity
69.1%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
55.0%
Applicability domain
In domain
Scaffold similarity
51.4%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
69.4%
Applicability domain
In domain
Scaffold similarity
61.5%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
35.2%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
88.3%
Applicability domain
Outside domain
Scaffold similarity
27.6%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
84.0%
Applicability domain
Outside domain
Scaffold similarity
40.5%

Recorded

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

Ensemble · model #12 · build #23

actin-

Model confidence
99.5%
Applicability domain
Outside domain
Scaffold similarity
27.2%

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
69.8%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
80.6%
Applicability domain
Outside domain
Scaffold similarity
30.7%

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
56.6%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
93.2%
Applicability domain
In domain
Scaffold similarity
72.3%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.