Molecule card · MolClass #155486

COC(=O)CC1C2(C)C(=O)C3CC4(OC3(O)C1(C)C)C1=CC(=O)OC(c3ccoc3)C1(C)CCC42

COC(=O)CC1C2(C)C(=O)C3CC4(OC3(O)C1(C)C)C1=CC(=O)OC(c3ccoc3)C1(C)CCC42: 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: 155486
InChIKey: URGZBBCARSDFSL-UHFFFAOYSA-N
Canonical SMILES: O=C1OC(C2=COC=C2)C3(C(=C1)C45OC6(O)C(C(=O)C(C)(C4CC3)C(CC(=O)OC)C6(C)C)C5)C
Standard InChI: InChI=1S/C27H32O8/c1-23(2)17(10-19(28)32-5)25(4)16-6-8-24(3)18(11-20(29)34-22(24)14-7-9-33-13-14)26(16)12-15(21(25)30)27(23,31)35-26/h7,9,11,13,15-17,22,31H,6,8,10,12H2,1-5H3
Stored Murcko scaffold: o1ccc(c1)C2O[CH]C=C3C2CCC4C5[CH]C6CC34OC6CC5

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.

2060121#11913
COC(=O)CC1C(C)(C)C2(Cl)OC34CC2C(=O)C1(C)C3CCC1(C)C(OC(=O)C=C14)c1cocc1#156228

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 1; CDK 2.12 · 2026-11-01
Rotatable bonds: 4; CDK 2.12 · 2026-11-01
Topological polar surface area: 112.27 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 484.539 g/mol; CDK 2.12 · 2026-11-01
XLogP: 0.759; CDK 2.12 · 2026-11-01

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 83.4%
Applicability domain: Outside domain
Scaffold similarity: 42.8%

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: 53.7%

Recorded 2026-11-02

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 50.9%
Applicability domain: Outside domain
Scaffold similarity: 38.8%

Recorded 2026-11-02

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 57.1%
Applicability domain: Outside domain
Scaffold similarity: 27.0%

Recorded 2026-11-02

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 63.4%
Applicability domain: Outside domain
Scaffold similarity: 39.8%

Recorded 2026-11-02

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 55.5%

Recorded 2026-11-02

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 33.4%

Recorded 2026-11-02

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 86.0%
Applicability domain: Outside domain
Scaffold similarity: 27.9%

Recorded 2026-11-02

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 82.0%
Applicability domain: Outside domain
Scaffold similarity: 44.3%

Recorded 2026-11-02

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 59.9%
Applicability domain: Outside domain
Scaffold similarity: 41.1%

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: 87.1%

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: 28.5%

Recorded 2026-11-02

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 54.7%
Applicability domain: Outside domain
Scaffold similarity: 39.0%

Recorded 2026-11-02

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: 26.9%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 92.3%
Applicability domain: Outside domain
Scaffold similarity: 27.1%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 86.4%
Applicability domain: Outside domain
Scaffold similarity: 30.0%

Recorded 2026-11-01

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

Ensemble · model #12 · build #23

actin-

Model confidence: 59.0%
Applicability domain: Outside domain
Scaffold similarity: 26.4%

Recorded 2026-11-01

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: 76.5%

Recorded 2026-11-01

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: 31.7%

Recorded 2026-11-01

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: 36.8%

Recorded 2026-11-01

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: 38.8%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.