Molecule card · MolClass #156485

COC(=O)C(OC(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(OC(C)=O)C1C(C)(C)C(OC(C)=O)C2CC3C(CCC4(C)C(OC(=O)CC=34)c3cocc3)C1(C)…: 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: 156485
InChIKey: KCXNWOIFSVEZCW-UHFFFAOYSA-N
Canonical SMILES: O=C(OC(C(=O)OC)C1C2(C(=O)C(CC3=C4CC(=O)OC(C5=COC=C5)C4(C)CCC32)C(OC(=O)C)C1(C)C)C)C
Standard InChI: InChI=1S/C31H38O10/c1-15(32)39-23(28(36)37-7)24-29(3,4)27(40-16(2)33)19-12-18-20(31(24,6)25(19)35)8-10-30(5)21(18)13-22(34)41-26(30)17-9-11-38-14-17/h9,11,14,19-20,23-24,26-27H,8,10,12-13H2,1-7H3
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: 9; CDK 2.12 · 2026-11-03
Hydrogen bond donors: 0; CDK 2.12 · 2026-11-03
Rotatable bonds: 8; CDK 2.12 · 2026-11-03
Topological polar surface area: 135.41 Å²; CDK 2.12 · 2026-11-03
Molecular weight: 570.629 g/mol; CDK 2.12 · 2026-11-03
XLogP: 1.637; CDK 2.12 · 2026-11-03

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: 99.5%
Applicability domain: Outside domain
Scaffold similarity: 29.6%

Recorded 2026-11-03

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 85.3%
Applicability domain: Outside domain
Scaffold similarity: 28.9%

Recorded 2026-11-03

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 77.7%
Applicability domain: Outside domain
Scaffold similarity: 45.1%

Recorded 2026-11-03

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 95.7%
Applicability domain: In domain
Scaffold similarity: 57.0%

Recorded 2026-11-03

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

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

Recorded 2026-11-03

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

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

Recorded 2026-11-03

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 65.5%
Applicability domain: Outside domain
Scaffold similarity: 39.1%

Recorded 2026-11-03

Thrombin Model

Ensemble · model #14 · build #25

Active

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

Recorded 2026-11-03

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

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

Recorded 2026-11-03

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

Ensemble · model #12 · build #23

actin-

Model confidence: 97.2%
Applicability domain: Outside domain
Scaffold similarity: 27.4%

Recorded 2026-11-03

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 2026-11-03

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

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

Recorded 2026-11-03

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: 36.3%

Recorded 2026-11-03

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 2026-11-03

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 74.0%
Applicability domain: Outside domain
Scaffold similarity: 29.9%

Recorded 2026-11-03

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 80.0%
Applicability domain: Outside domain
Scaffold similarity: 43.9%

Recorded 2026-11-03

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 58.0%
Applicability domain: Outside domain
Scaffold similarity: 42.1%

Recorded 2026-11-03

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 2026-11-03

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 92.6%
Applicability domain: Outside domain
Scaffold similarity: 39.4%

Recorded 2026-11-03

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 2026-11-03

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 63.1%
Applicability domain: Outside domain
Scaffold similarity: 39.1%

Recorded 2026-11-03

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.