Molecule card · MolClass #156242

CC(=O)OC1CC(OC(C)=O)C2(C)C3CCC4(C)C(OC(=O)C5OC54C3(C)C(=O)CC2C1(C)C)C(O)=O

CC(=O)OC1CC(OC(C)=O)C2(C)C3CCC4(C)C(OC(=O)C5OC54C3(C)C(=O)CC2C1(C)C)C(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: 156242
InChIKey: WROKSYFOSDWFHL-UHFFFAOYSA-N
Canonical SMILES: O=C(OC1CC(OC(=O)C)C2(C)C(CC(=O)C3(C)C2CCC4(C)C(OC(=O)C5OC534)C(=O)O)C1(C)C)C
Standard InChI: InChI=1S/C27H36O10/c1-12(28)34-17-11-18(35-13(2)29)25(6)14-8-9-24(5)19(21(31)32)36-22(33)20-27(24,37-20)26(14,7)16(30)10-15(25)23(17,3)4/h14-15,17-20H,8-11H2,1-7H3,(H,31,32)
Stored Murcko scaffold: O1[CH]C2OC23C(C1)CCC4C3[CH]CC5CCCCC54

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: 10; CDK 2.12 · 2026-11-02
Hydrogen bond donors: 1; CDK 2.12 · 2026-11-02
Rotatable bonds: 5; CDK 2.12 · 2026-11-02
Topological polar surface area: 145.8 Å²; CDK 2.12 · 2026-11-02
Molecular weight: 520.57 g/mol; CDK 2.12 · 2026-11-02
XLogP: 2.187; 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: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 29.6%

Recorded 2026-11-02

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 93.5%
Applicability domain: Outside domain
Scaffold similarity: 24.7%

Recorded 2026-11-02

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 81.0%
Applicability domain: In domain
Scaffold similarity: 71.4%

Recorded 2026-11-02

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 96.5%
Applicability domain: In domain
Scaffold similarity: 84.1%

Recorded 2026-11-02

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 65.2%
Applicability domain: In domain
Scaffold similarity: 62.2%

Recorded 2026-11-02

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 30.2%

Recorded 2026-11-02

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 87.6%
Applicability domain: In domain
Scaffold similarity: 58.9%

Recorded 2026-11-02

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 53.2%
Applicability domain: Outside domain
Scaffold similarity: 48.0%

Recorded 2026-11-02

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 65.6%

Recorded 2026-11-02

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

Ensemble · model #12 · build #23

actin-

Model confidence: 99.5%
Applicability domain: Outside domain
Scaffold similarity: 27.6%

Recorded 2026-11-02

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 83.3%
Applicability domain: In domain
Scaffold similarity: 67.9%

Recorded 2026-11-02

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.2%
Applicability domain: In domain
Scaffold similarity: 52.8%

Recorded 2026-11-02

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 80.6%
Applicability domain: Outside domain
Scaffold similarity: 27.7%

Recorded 2026-11-02

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: 65.7%

Recorded 2026-11-02

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 77.1%
Applicability domain: Outside domain
Scaffold similarity: 43.6%

Recorded 2026-11-02

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 56.0%
Applicability domain: In domain
Scaffold similarity: 72.4%

Recorded 2026-11-02

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 88.2%
Applicability domain: In domain
Scaffold similarity: 71.0%

Recorded 2026-11-02

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 2026-11-02

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 87.1%
Applicability domain: In domain
Scaffold similarity: 69.6%

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: 95.7%
Applicability domain: Outside domain
Scaffold similarity: 44.1%

Recorded 2026-11-02

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 69.4%
Applicability domain: In domain
Scaffold similarity: 68.3%

Recorded 2026-11-02

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.