Structure of molecule 155086

Molecule card · MolClass #155086

CCN1CC2(CCC(O)C34C5CC6C(CC(O)(C(CC23)C14)C5C6OC(C)=O)OC)COC

CCN1CC2(CCC(O)C34C5CC6C(CC(O)(C(CC23)C14)C5C6OC(C)=O)OC)COC: 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
155086
InChIKey
ZEBMMHUDQRRILP-UHFFFAOYSA-N
Canonical SMILES
O=C(OC1C2CC3C1C(O)(CC2OC)C4CC5C6(COC)CN(CC)C4C35C(O)CC6)C
Standard InChI
InChI=1S/C25H39NO6/c1-5-26-11-23(12-30-3)7-6-19(28)25-15-8-14-17(31-4)10-24(29,16(22(25)26)9-18(23)25)20(15)21(14)32-13(2)27/h14-22,28-29H,5-12H2,1-4H3
Stored Murcko scaffold
N1CC2CCCC34C1C(CC23)C5CCC6CC5C4C6

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 · 2026-11-01
Hydrogen bond donors
2
CDK 2.12 · 2026-11-01
Rotatable bonds
6
CDK 2.12 · 2026-11-01
Topological polar surface area
88.46 Ų
CDK 2.12 · 2026-11-01
Molecular weight
449.581 g/mol
CDK 2.12 · 2026-11-01
XLogP
0.996
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.

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
37.4%

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
37.4%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
90.7%
Applicability domain
In domain
Scaffold similarity
90.0%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
97.6%
Applicability domain
In domain
Scaffold similarity
99.5%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
81.0%
Applicability domain
Outside domain
Scaffold similarity
45.7%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
56.8%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
75.4%
Applicability domain
In domain
Scaffold similarity
80.2%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence
56.7%
Applicability domain
In domain
Scaffold similarity
82.6%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
72.5%

Recorded

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

Ensemble · model #12 · build #23

actin-

Model confidence
89.0%
Applicability domain
In domain
Scaffold similarity
50.3%

Recorded

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

J48 · model #11 · build #157

betacelltrans-

Model confidence
74.1%
Applicability domain
In domain
Scaffold similarity
62.9%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
95.8%
Applicability domain
Outside domain
Scaffold similarity
35.1%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
98.6%
Applicability domain
Outside domain
Scaffold similarity
49.6%

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
71.6%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
73.8%
Applicability domain
Outside domain
Scaffold similarity
38.1%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
83.0%
Applicability domain
In domain
Scaffold similarity
68.8%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
94.3%
Applicability domain
In domain
Scaffold similarity
83.2%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
96.3%
Applicability domain
Outside domain
Scaffold similarity
31.5%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
98.6%
Applicability domain
In domain
Scaffold similarity
91.4%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
97.6%
Applicability domain
Outside domain
Scaffold similarity
33.9%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
52.5%
Applicability domain
In domain
Scaffold similarity
70.8%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.