Molecule card · MolClass #156219

CC(=O)OC1CC(OC(C)=O)C2(C)C3CCC4(C)C(CC5OC54C3(C)C(CC2C1(C)C)OC(C)=O)c1cocc1

CC(=O)OC1CC(OC(C)=O)C2(C)C3CCC4(C)C(CC5OC54C3(C)C(CC2C1(C)C)OC(C)=O)c1cocc1: 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: 156219
InChIKey: NZLGSHIHKTYCHX-UHFFFAOYSA-N
Canonical SMILES: O=C(OC1CC(OC(=O)C)C2(C)C(CC(OC(=O)C)C3(C)C2CCC4(C)C(C5=COC=C5)CC6OC643)C1(C)C)C
Standard InChI: InChI=1S/C32H44O8/c1-17(33)37-24-15-25(38-18(2)34)30(7)22-9-11-29(6)21(20-10-12-36-16-20)13-27-32(29,40-27)31(22,8)26(39-19(3)35)14-23(30)28(24,4)5/h10,12,16,21-27H,9,11,13-15H2,1-8H3
Stored Murcko scaffold: o1ccc(c1)C2CC3OC34C2CCC5C6CCCCC6CCC54

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.

2060059#11902
CC1(C)C(O)CC(O)C2(C)C3CCC4(C)C(CC5OC54C3(C)C(O)CC12)c1cocc1#156226

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-11-02
Hydrogen bond donors: 0; CDK 2.12 · 2026-11-02
Rotatable bonds: 7; CDK 2.12 · 2026-11-02
Topological polar surface area: 104.57 Å²; CDK 2.12 · 2026-11-02
Molecular weight: 556.688 g/mol; CDK 2.12 · 2026-11-02
XLogP: 5.018; 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: 30.0%

Recorded 2026-11-02

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 94.7%
Applicability domain: Outside domain
Scaffold similarity: 29.0%

Recorded 2026-11-02

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 76.1%
Applicability domain: Outside domain
Scaffold similarity: 43.7%

Recorded 2026-11-02

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 93.4%
Applicability domain: Outside domain
Scaffold similarity: 49.7%

Recorded 2026-11-02

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 70.9%
Applicability domain: Outside domain
Scaffold similarity: 36.4%

Recorded 2026-11-02

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 57.1%
Applicability domain: Outside domain
Scaffold similarity: 24.1%

Recorded 2026-11-02

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 65.5%
Applicability domain: Outside domain
Scaffold similarity: 43.6%

Recorded 2026-11-02

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 91.0%
Applicability domain: Outside domain
Scaffold similarity: 39.3%

Recorded 2026-11-02

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 60.1%

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: 28.8%

Recorded 2026-11-02

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 87.5%
Applicability domain: In domain
Scaffold similarity: 85.5%

Recorded 2026-11-02

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 71.2%
Applicability domain: Outside domain
Scaffold similarity: 32.6%

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: 95.9%
Applicability domain: Outside domain
Scaffold similarity: 32.5%

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: Outside domain
Scaffold similarity: 36.6%

Recorded 2026-11-02

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 79.0%
Applicability domain: Outside domain
Scaffold similarity: 32.2%

Recorded 2026-11-02

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 59.0%
Applicability domain: Outside domain
Scaffold similarity: 43.1%

Recorded 2026-11-02

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 75.4%
Applicability domain: Outside domain
Scaffold similarity: 41.7%

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: In domain
Scaffold similarity: 57.0%

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: 77.0%
Applicability domain: Outside domain
Scaffold similarity: 40.5%

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: 97.6%
Applicability domain: Outside domain
Scaffold similarity: 29.6%

Recorded 2026-11-02

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 78.6%
Applicability domain: Outside domain
Scaffold similarity: 37.3%

Recorded 2026-11-02

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.