Molecule card · MolClass #151912

CCOC(=O)CCCCCCCCCCCCC1CCC=C1

CCOC(=O)CCCCCCCCCCCCC1CCC=C1: 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: 151912
InChIKey: FDGHZUQYDACRTA-UHFFFAOYSA-N
Canonical SMILES: O=C(OCC)CCCCCCCCCCCCC1C=CCC1
Standard InChI: InChI=1S/C20H36O2/c1-2-22-20(21)18-12-10-8-6-4-3-5-7-9-11-15-19-16-13-14-17-19/h13,16,19H,2-12,14-15,17-18H2,1H3
Stored Murcko scaffold: C1=CCCC1

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.

89854525#30273
OC(=O)CCCCCCCCCCCCC1CCC=C1#156338

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-10-30
Hydrogen bond donors: 0; CDK 2.12 · 2026-10-30
Rotatable bonds: 15; CDK 2.12 · 2026-10-30
Topological polar surface area: 26.3 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 308.499 g/mol; CDK 2.12 · 2026-10-30
XLogP: 8.531; CDK 2.12 · 2026-10-30

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: 87.4%
Applicability domain: In domain
Scaffold similarity: 85.9%

Recorded 2026-11-01

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 89.6%
Applicability domain: In domain
Scaffold similarity: 85.9%

Recorded 2026-11-01

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 56.8%
Applicability domain: In domain
Scaffold similarity: 55.2%

Recorded 2026-11-01

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 97.5%
Applicability domain: Outside domain
Scaffold similarity: 41.3%

Recorded 2026-11-01

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 60.4%
Applicability domain: In domain
Scaffold similarity: 63.6%

Recorded 2026-11-01

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 65.2%

Recorded 2026-11-01

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 61.9%
Applicability domain: Outside domain
Scaffold similarity: 41.2%

Recorded 2026-11-01

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 85.0%
Applicability domain: Outside domain
Scaffold similarity: 47.5%

Recorded 2026-11-01

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 94.0%
Applicability domain: In domain
Scaffold similarity: 86.1%

Recorded 2026-11-01

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 98.0%
Applicability domain: In domain
Scaffold similarity: 83.7%

Recorded 2026-11-01

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 99.6%
Applicability domain: Outside domain
Scaffold similarity: 39.6%

Recorded 2026-11-01

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

Ensemble · model #2 · build #244

app-

Model confidence: 97.3%
Applicability domain: Outside domain
Scaffold similarity: 25.8%

Recorded 2026-11-01

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 90.1%
Applicability domain: In domain
Scaffold similarity: 57.1%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 88.0%
Applicability domain: Outside domain
Scaffold similarity: 36.9%

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 36.9%

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 88.6%
Applicability domain: Outside domain
Scaffold similarity: 31.6%

Recorded 2026-10-30

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: 48.1%

Recorded 2026-10-30

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 77.8%
Applicability domain: In domain
Scaffold similarity: 69.5%

Recorded 2026-10-30

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: 35.0%

Recorded 2026-10-30

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: 57.9%

Recorded 2026-10-30

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 81.8%
Applicability domain: In domain
Scaffold similarity: 52.8%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.