Structure of molecule 156247

Molecule card · MolClass #156247

CC12CCC(Cl)CC1CCC1C2CCC2(C)C1CCC2=O

CC12CCC(Cl)CC1CCC1C2CCC2(C)C1CCC2=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
156247
InChIKey
JBTQLUUOBPYIPP-UHFFFAOYSA-N
Canonical SMILES
O=C1CCC2C3CCC4CC(Cl)CCC4(C)C3CCC12C
Standard InChI
InChI=1S/C19H29ClO/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3
Stored Murcko scaffold
[CH]1CCC2C1CCC3C4CCCCC4CCC23

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 · 2026-11-02
Hydrogen bond donors
0
CDK 2.12 · 2026-11-02
Rotatable bonds
0
CDK 2.12 · 2026-11-02
Topological polar surface area
17.07 Ų
CDK 2.12 · 2026-11-02
Molecular weight
308.887 g/mol
CDK 2.12 · 2026-11-02
XLogP
5.611
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
92.0%
Applicability domain
In domain
Scaffold similarity
50.6%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
94.6%
Applicability domain
In domain
Scaffold similarity
50.6%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
67.0%
Applicability domain
In domain
Scaffold similarity
100.0%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
93.2%
Applicability domain
In domain
Scaffold similarity
100.0%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
54.7%
Applicability domain
In domain
Scaffold similarity
98.8%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
97.4%
Applicability domain
Outside domain
Scaffold similarity
45.4%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
74.4%
Applicability domain
In domain
Scaffold similarity
98.8%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
93.3%
Applicability domain
Outside domain
Scaffold similarity
35.8%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

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

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
48.3%

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
80.6%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence
98.4%
Applicability domain
Outside domain
Scaffold similarity
38.1%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi+

Model confidence
90.1%
Applicability domain
Outside domain
Scaffold similarity
35.7%

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
95.0%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
98.0%
Applicability domain
Outside domain
Scaffold similarity
49.4%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
82.0%
Applicability domain
In domain
Scaffold similarity
100.0%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
87.6%
Applicability domain
In domain
Scaffold similarity
100.0%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
90.6%
Applicability domain
Outside domain
Scaffold similarity
48.7%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
85.8%
Applicability domain
In domain
Scaffold similarity
98.8%

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
34.5%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
87.4%
Applicability domain
In domain
Scaffold similarity
90.0%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.