Structure of molecule 155771

Molecule card · MolClass #155771

CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1

CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1: 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
155771
InChIKey
FEBLZLNTKCEFIT-UHFFFAOYSA-N
Canonical SMILES
O=C1C=CC2(C(=C1)C(F)CC3C4CC5OC(OC5(C(=O)CO)C4(C)CC(O)C32F)(C)C)C
Standard InChI
InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3
Stored Murcko scaffold
O1COC2C1CC3C2CCC4C5C=C[CH]C=C5CCC43

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
6
CDK 2.12 · 2026-11-01
Hydrogen bond donors
2
CDK 2.12 · 2026-11-01
Rotatable bonds
2
CDK 2.12 · 2026-11-01
Topological polar surface area
93.06 Ų
CDK 2.12 · 2026-11-01
Molecular weight
452.489 g/mol
CDK 2.12 · 2026-11-01
XLogP
1.153
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
93.1%
Applicability domain
In domain
Scaffold similarity
78.8%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
89.4%
Applicability domain
In domain
Scaffold similarity
70.4%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
62.3%
Applicability domain
In domain
Scaffold similarity
66.1%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
64.5%
Applicability domain
Outside domain
Scaffold similarity
28.7%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
56.8%
Applicability domain
In domain
Scaffold similarity
63.0%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
61.2%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence
80.2%
Applicability domain
Outside domain
Scaffold similarity
45.6%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
71.0%
Applicability domain
Outside domain
Scaffold similarity
43.5%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
76.0%
Applicability domain
In domain
Scaffold similarity
60.6%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
74.2%
Applicability domain
In domain
Scaffold similarity
67.9%

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
79.6%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
79.1%
Applicability domain
In domain
Scaffold similarity
56.8%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
90.2%
Applicability domain
In domain
Scaffold similarity
69.3%

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
43.8%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
92.9%
Applicability domain
Outside domain
Scaffold similarity
35.0%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
86.4%
Applicability domain
Outside domain
Scaffold similarity
40.8%

Recorded

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

Ensemble · model #12 · build #23

actin+

Model confidence
54.9%
Applicability domain
Outside domain
Scaffold similarity
29.8%

Recorded

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

J48 · model #11 · build #157

betacelltrans+

Model confidence
81.8%
Applicability domain
In domain
Scaffold similarity
69.3%

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
32.1%

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
59.2%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
92.6%
Applicability domain
In domain
Scaffold similarity
76.3%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.