Molecule card · MolClass #153880

OC1CC(F)C(C=CC(O)C2Cc3ccccc3C2)C1CC=CCCCC(O)=O

OC1CC(F)C(C=CC(O)C2Cc3ccccc3C2)C1CC=CCCCC(O)=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: 153880
InChIKey: WTYSXBKKVNOOIX-UHFFFAOYSA-N
Canonical SMILES: O=C(O)CCCC=CCC1C(O)CC(F)C1C=CC(O)C2CC=3C=CC=CC3C2
Standard InChI: InChI=1S/C24H31FO4/c25-21-15-23(27)20(9-3-1-2-4-10-24(28)29)19(21)11-12-22(26)18-13-16-7-5-6-8-17(16)14-18/h1,3,5-8,11-12,18-23,26-27H,2,4,9-10,13-15H2,(H,28,29)
Stored Murcko scaffold: c1ccc2c(c1)CC(CC=CC3CCCC3)C2

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.

LOPAC 00667#38

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 3; CDK 2.12 · 2026-10-31
Rotatable bonds: 9; CDK 2.12 · 2026-10-31
Topological polar surface area: 77.76 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 402.5 g/mol; CDK 2.12 · 2026-10-31
XLogP: 3.835; CDK 2.12 · 2026-10-31

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: 98.7%
Applicability domain: In domain
Scaffold similarity: 56.8%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 98.1%
Applicability domain: In domain
Scaffold similarity: 60.5%

Recorded 2026-10-31

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 86.1%
Applicability domain: In domain
Scaffold similarity: 64.8%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 94.4%
Applicability domain: In domain
Scaffold similarity: 64.8%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 57.6%
Applicability domain: In domain
Scaffold similarity: 53.6%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 81.4%
Applicability domain: Outside domain
Scaffold similarity: 40.8%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 84.3%
Applicability domain: In domain
Scaffold similarity: 53.5%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 53.4%
Applicability domain: In domain
Scaffold similarity: 51.9%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 60.3%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin-

Model confidence: 82.5%
Applicability domain: In domain
Scaffold similarity: 58.1%

Recorded 2026-10-31

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 68.9%
Applicability domain: In domain
Scaffold similarity: 53.5%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 71.1%
Applicability domain: Outside domain
Scaffold similarity: 46.4%

Recorded 2026-10-31

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 50.2%

Recorded 2026-10-31

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: 59.1%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 73.5%
Applicability domain: Outside domain
Scaffold similarity: 47.5%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 83.0%
Applicability domain: In domain
Scaffold similarity: 59.6%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 86.9%
Applicability domain: In domain
Scaffold similarity: 59.8%

Recorded 2026-10-31

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 49.5%

Recorded 2026-10-31

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 81.0%
Applicability domain: In domain
Scaffold similarity: 57.9%

Recorded 2026-10-31

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

Ensemble · model #2 · build #244

app-

Model confidence: 79.0%
Applicability domain: Outside domain
Scaffold similarity: 44.2%

Recorded 2026-10-31

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 78.5%
Applicability domain: In domain
Scaffold similarity: 58.3%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.