Molecule card · MolClass #156224

COC(=O)C(O)C1C(C)(C)C(OC(C)=O)C2CC3C(CCC4(C)C(OC(=O)CC=34)c3cocc3)C1(C)C2=O

COC(=O)C(O)C1C(C)(C)C(OC(C)=O)C2CC3C(CCC4(C)C(OC(=O)CC=34)c3cocc3)C1(C)C2=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: 156224
InChIKey: LUDUHKJIKKLONS-UHFFFAOYSA-N
Canonical SMILES: O=C(OC1C2C(=O)C(C)(C3C(=C4CC(=O)OC(C5=COC=C5)C4(C)CC3)C2)C(C(O)C(=O)OC)C1(C)C)C
Standard InChI: InChI=1S/C29H36O9/c1-14(30)37-25-17-11-16-18(29(5,23(17)33)22(27(25,2)3)21(32)26(34)35-6)7-9-28(4)19(16)12-20(31)38-24(28)15-8-10-36-13-15/h8,10,13,17-18,21-22,24-25,32H,7,9,11-12H2,1-6H3
Stored Murcko scaffold: o1ccc(c1)C2O[CH]CC3=C4CC5[CH]C(CCC5)C4CCC32

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: 8; CDK 2.12 · 2026-11-02
Hydrogen bond donors: 1; CDK 2.12 · 2026-11-02
Rotatable bonds: 6; CDK 2.12 · 2026-11-02
Topological polar surface area: 129.34 Å²; CDK 2.12 · 2026-11-02
Molecular weight: 528.592 g/mol; CDK 2.12 · 2026-11-02
XLogP: 0.897; 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: 85.9%
Applicability domain: Outside domain
Scaffold similarity: 28.9%

Recorded 2026-11-02

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 85.0%
Applicability domain: Outside domain
Scaffold similarity: 45.1%

Recorded 2026-11-02

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 89.4%
Applicability domain: In domain
Scaffold similarity: 57.0%

Recorded 2026-11-02

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 65.2%
Applicability domain: Outside domain
Scaffold similarity: 36.7%

Recorded 2026-11-02

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 60.8%
Applicability domain: Outside domain
Scaffold similarity: 25.0%

Recorded 2026-11-02

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 63.4%
Applicability domain: Outside domain
Scaffold similarity: 39.1%

Recorded 2026-11-02

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 88.7%
Applicability domain: Outside domain
Scaffold similarity: 33.0%

Recorded 2026-11-02

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 63.3%

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: 27.4%

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: 77.6%

Recorded 2026-11-02

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 38.4%

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: 80.4%
Applicability domain: Outside domain
Scaffold similarity: 36.3%

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: 35.0%

Recorded 2026-11-02

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 80.0%
Applicability domain: Outside domain
Scaffold similarity: 29.9%

Recorded 2026-11-02

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 77.0%
Applicability domain: Outside domain
Scaffold similarity: 43.9%

Recorded 2026-11-02

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 58.5%
Applicability domain: Outside domain
Scaffold similarity: 42.1%

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: 81.8%

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: 94.6%
Applicability domain: Outside domain
Scaffold similarity: 39.4%

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: 28.7%

Recorded 2026-11-02

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 60.3%
Applicability domain: Outside domain
Scaffold similarity: 39.1%

Recorded 2026-11-02

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.