Structure of molecule 155503

Molecule card · MolClass #155503

CC(C)c1c(O)ccc2c1CCC1C(C)(C)CCCC21C

CC(C)c1c(O)ccc2c1CCC1C(C)(C)CCCC21C: 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
155503
InChIKey
ZRVDANDJSTYELM-UHFFFAOYSA-N
Canonical SMILES
OC1=CC=C2C(=C1C(C)C)CCC3C2(C)CCCC3(C)C
Standard InChI
InChI=1S/C20H30O/c1-13(2)18-14-7-10-17-19(3,4)11-6-12-20(17,5)15(14)8-9-16(18)21/h8-9,13,17,21H,6-7,10-12H2,1-5H3
Stored Murcko scaffold
c1ccc2c(c1)CCC3CCCCC23

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
1
CDK 2.12 · 2026-11-01
Hydrogen bond donors
1
CDK 2.12 · 2026-11-01
Rotatable bonds
1
CDK 2.12 · 2026-11-01
Topological polar surface area
20.23 Ų
CDK 2.12 · 2026-11-01
Molecular weight
286.452 g/mol
CDK 2.12 · 2026-11-01
XLogP
7.608
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
64.4%
Applicability domain
In domain
Scaffold similarity
88.6%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
91.7%
Applicability domain
In domain
Scaffold similarity
94.8%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
54.4%
Applicability domain
In domain
Scaffold similarity
82.1%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
75.3%
Applicability domain
Outside domain
Scaffold similarity
44.7%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
53.5%
Applicability domain
In domain
Scaffold similarity
81.4%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
94.8%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence
96.1%
Applicability domain
Outside domain
Scaffold similarity
49.3%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
79.7%
Applicability domain
In domain
Scaffold similarity
55.7%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
91.0%
Applicability domain
In domain
Scaffold similarity
85.2%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
87.3%
Applicability domain
In domain
Scaffold similarity
84.8%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence
88.5%
Applicability domain
In domain
Scaffold similarity
61.5%

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
In domain
Scaffold similarity
61.4%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
82.3%
Applicability domain
In domain
Scaffold similarity
86.7%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence
76.6%
Applicability domain
In domain
Scaffold similarity
72.5%

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
69.9%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
53.2%
Applicability domain
In domain
Scaffold similarity
59.1%

Recorded

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

Ensemble · model #12 · build #23

actin+

Model confidence
52.6%
Applicability domain
In domain
Scaffold similarity
68.1%

Recorded

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

J48 · model #11 · build #157

betacelltrans+

Model confidence
57.1%
Applicability domain
In domain
Scaffold similarity
86.7%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
77.2%
Applicability domain
In domain
Scaffold similarity
51.9%

Recorded

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inhibitor

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
89.6%

Recorded

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence
53.6%
Applicability domain
In domain
Scaffold similarity
85.8%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.