Molecule card · MolClass #155672

C=CC(C)(O)CCC1C(=C)CC(O)C2C(C)(C)CCCC12C

C=CC(C)(O)CCC1C(=C)CC(O)C2C(C)(C)CCCC12C: 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: 155672
InChIKey: CLGDBTZPPRVUII-UHFFFAOYSA-N
Canonical SMILES: OC1CC(=C)C(CCC(O)(C=C)C)C2(C)CCCC(C)(C)C12
Standard InChI: InChI=1S/C20H34O2/c1-7-19(5,22)12-9-15-14(2)13-16(21)17-18(3,4)10-8-11-20(15,17)6/h7,15-17,21-22H,1-2,8-13H2,3-6H3
Stored Murcko scaffold: [CH]1CCC2CCCCC2C1

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.

C=CC(C)(O)CCC1C(=C)CC(OC(C)=O)C2C(C)(C)CCCC12C#155673
CC(O)(CCC1C(=C)CCC2C(C)(CO)CCCC12C)C=C#156322

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 2; CDK 2.12 · 2026-11-01
Rotatable bonds: 4; CDK 2.12 · 2026-11-01
Topological polar surface area: 40.46 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 306.484 g/mol; CDK 2.12 · 2026-11-01
XLogP: 4.948; 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: 82.6%
Applicability domain: In domain
Scaffold similarity: 95.0%

Recorded 2026-11-02

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 81.7%
Applicability domain: In domain
Scaffold similarity: 96.7%

Recorded 2026-11-02

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 54.4%
Applicability domain: In domain
Scaffold similarity: 77.1%

Recorded 2026-11-02

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 93.8%
Applicability domain: In domain
Scaffold similarity: 50.6%

Recorded 2026-11-02

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 53.5%
Applicability domain: In domain
Scaffold similarity: 91.7%

Recorded 2026-11-02

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 95.5%

Recorded 2026-11-02

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 95.5%
Applicability domain: Outside domain
Scaffold similarity: 36.9%

Recorded 2026-11-02

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 71.0%
Applicability domain: In domain
Scaffold similarity: 53.8%

Recorded 2026-11-02

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 86.0%
Applicability domain: In domain
Scaffold similarity: 93.3%

Recorded 2026-11-02

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 99.1%
Applicability domain: In domain
Scaffold similarity: 93.3%

Recorded 2026-11-02

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 57.0%
Applicability domain: Outside domain
Scaffold similarity: 36.6%

Recorded 2026-11-02

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: Outside domain
Scaffold similarity: 29.1%

Recorded 2026-11-02

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: 91.0%

Recorded 2026-11-02

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 87.2%
Applicability domain: Outside domain
Scaffold similarity: 49.6%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 49.6%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 53.2%
Applicability domain: Outside domain
Scaffold similarity: 41.2%

Recorded 2026-11-01

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

Ensemble · model #12 · build #23

actin-

Model confidence: 85.5%
Applicability domain: In domain
Scaffold similarity: 51.3%

Recorded 2026-11-01

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: 70.0%

Recorded 2026-11-01

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: Outside domain
Scaffold similarity: 30.4%

Recorded 2026-11-01

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: 87.6%

Recorded 2026-11-01

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence: 56.2%
Applicability domain: In domain
Scaffold similarity: 83.8%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.