Structure of molecule 155139

Molecule card · MolClass #155139

CC(=O)OC1(CCC2C3C=C(C)C4=CC(=O)CCC4C3CCC21C)C(C)=O

CC(=O)OC1(CCC2C3C=C(C)C4=CC(=O)CCC4C3CCC21C)C(C)=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
155139
InChIKey
IIVBFTNIGYRNQY-UHFFFAOYSA-N
Canonical SMILES
O=C(OC1(C(=O)C)CCC2C3C=C(C4=CC(=O)CCC4C3CCC21C)C)C
Standard InChI
InChI=1S/C23H30O4/c1-13-11-20-18(17-6-5-16(26)12-19(13)17)7-9-22(4)21(20)8-10-23(22,14(2)24)27-15(3)25/h11-12,17-18,20-21H,5-10H2,1-4H3
Stored Murcko scaffold
C=1[CH]CCC2C1C=CC3C2CCC4CCCC34

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
4
CDK 2.12 · 2026-11-01
Hydrogen bond donors
0
CDK 2.12 · 2026-11-01
Rotatable bonds
3
CDK 2.12 · 2026-11-01
Topological polar surface area
60.44 Ų
CDK 2.12 · 2026-11-01
Molecular weight
370.483 g/mol
CDK 2.12 · 2026-11-01
XLogP
3.637
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
97.5%
Applicability domain
In domain
Scaffold similarity
54.1%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
92.3%
Applicability domain
In domain
Scaffold similarity
51.9%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
74.7%
Applicability domain
In domain
Scaffold similarity
83.8%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
95.7%
Applicability domain
In domain
Scaffold similarity
85.6%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
53.5%
Applicability domain
In domain
Scaffold similarity
93.8%

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
65.5%
Applicability domain
In domain
Scaffold similarity
78.6%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
90.9%
Applicability domain
Outside domain
Scaffold similarity
37.7%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
80.6%

Recorded

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

Ensemble · model #12 · build #23

actin+

Model confidence
50.3%
Applicability domain
Outside domain
Scaffold similarity
40.7%

Recorded

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

J48 · model #11 · build #157

betacelltrans+

Model confidence
68.9%
Applicability domain
In domain
Scaffold similarity
77.3%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
81.6%
Applicability domain
In domain
Scaffold similarity
58.1%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi+

Model confidence
91.2%
Applicability domain
Outside domain
Scaffold similarity
35.4%

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
73.8%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
51.9%
Applicability domain
In domain
Scaffold similarity
64.4%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
95.0%
Applicability domain
In domain
Scaffold similarity
90.1%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
83.4%
Applicability domain
In domain
Scaffold similarity
88.7%

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
76.8%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
85.1%
Applicability domain
In domain
Scaffold similarity
80.5%

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
44.7%

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
79.5%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.