Structure of molecule 156359

Molecule card · MolClass #156359

CCCCCCCCCCCCCCCCCCCC(O)=O.CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O

CCCCCCCCCCCCCCCCCCCC(O)=O.CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(…: 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
156359
InChIKey
REDVMTNGRPXNRD-UHFFFAOYSA-N
Canonical SMILES
O=C(O)CCCCCCCCCCCCCCCCCCC.O=C1OC(CC)C(O)(C)C(O)C(C(=O)C(C)CC(O)(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)C(OC3OC(C)C(O)C(OC)(C)C3)C1C)C
Standard InChI
InChI=1S/C37H67NO13.C20H40O2/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3;2-19H2,1H3,(H,21,22)
Stored Murcko scaffold
O1[CH]CC(OC2OCCCC2)CC(OC3OCCCC3)CCC[CH]CCCC1

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
16
CDK 2.12 · 2026-11-02
Hydrogen bond donors
6
CDK 2.12 · 2026-11-02
Rotatable bonds
25
CDK 2.12 · 2026-11-02
Topological polar surface area
231.21 Ų
CDK 2.12 · 2026-11-02
Molecular weight
1046.459 g/mol
CDK 2.12 · 2026-11-02
XLogP
10.987
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.

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence
92.8%
Applicability domain
Outside domain
Scaffold similarity
29.5%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
97.0%
Applicability domain
Outside domain
Scaffold similarity
21.1%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
87.4%
Applicability domain
In domain
Scaffold similarity
86.6%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
97.6%
Applicability domain
In domain
Scaffold similarity
75.9%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
77.4%
Applicability domain
In domain
Scaffold similarity
84.0%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
26.8%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
90.9%
Applicability domain
In domain
Scaffold similarity
64.4%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence
58.5%
Applicability domain
Outside domain
Scaffold similarity
41.4%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
68.1%

Recorded

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

Ensemble · model #12 · build #23

actin-

Model confidence
85.5%
Applicability domain
Outside domain
Scaffold similarity
26.5%

Recorded

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

J48 · model #11 · build #157

betacelltrans-

Model confidence
76.2%
Applicability domain
In domain
Scaffold similarity
65.4%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
47.8%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
89.7%
Applicability domain
Outside domain
Scaffold similarity
27.5%

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
58.4%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
81.0%
Applicability domain
In domain
Scaffold similarity
59.3%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
88.0%
Applicability domain
In domain
Scaffold similarity
66.4%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
62.4%
Applicability domain
In domain
Scaffold similarity
77.8%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
49.0%

Recorded

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence
58.3%
Applicability domain
In domain
Scaffold similarity
81.4%

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
60.1%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
66.3%
Applicability domain
In domain
Scaffold similarity
62.9%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.