Molecule card · MolClass #156258

COC(=O)C(C)=CCC12OC(C)(C)C3CC(C=C4C(=O)c5c(O)c6C7CC(C)(CCC7=C(C)C)Oc6c(CCC(C)(C)Cl)c5OC341)C2=O

COC(=O)C(C)=CCC12OC(C)(C)C3CC(C=C4C(=O)c5c(O)c6C7CC(C)(CCC7=C(C)C)Oc6c(CCC(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: 156258
InChIKey: JEDHVNXLZBFIJI-UHFFFAOYSA-N
Canonical SMILES: O=C(OC)C(=CCC12OC(C)(C)C3CC(C=C4C(=O)C=5C(O)=C6C(OC7(C)CCC(=C(C)C)C6C7)=C(C5OC431)CCC(Cl)(C)C)C2=O)C
Standard InChI: InChI=1S/C39H47ClO8/c1-19(2)22-12-14-37(8)18-24(22)27-30(42)28-29(41)25-16-21-17-26-36(6,7)48-38(33(21)43,15-10-20(3)34(44)45-9)39(25,26)47-32(28)23(31(27)46-37)11-13-35(4,5)40/h10,16,21,24,26,42H,11-15,17-18H2,1-9H3
Stored Murcko scaffold: O1c2cc3OC45C([CH]c3cc2C6[CH]CCC1C6)=CC7[CH]C5OCC4C7

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-11-02
Hydrogen bond donors: 1; CDK 2.12 · 2026-11-02
Rotatable bonds: 7; CDK 2.12 · 2026-11-02
Topological polar surface area: 108.36 Å²; CDK 2.12 · 2026-11-02
Molecular weight: 679.24 g/mol; CDK 2.12 · 2026-11-02
XLogP: 5.095; 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: 91.6%
Applicability domain: Outside domain
Scaffold similarity: 35.0%

Recorded 2026-11-02

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 88.3%
Applicability domain: Outside domain
Scaffold similarity: 36.6%

Recorded 2026-11-02

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 52.9%
Applicability domain: Outside domain
Scaffold similarity: 49.6%

Recorded 2026-11-02

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 93.7%
Applicability domain: In domain
Scaffold similarity: 52.2%

Recorded 2026-11-02

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 77.4%
Applicability domain: Outside domain
Scaffold similarity: 41.8%

Recorded 2026-11-02

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 50.3%
Applicability domain: Outside domain
Scaffold similarity: 30.7%

Recorded 2026-11-02

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 77.7%
Applicability domain: Outside domain
Scaffold similarity: 44.0%

Recorded 2026-11-02

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 91.3%
Applicability domain: Outside domain
Scaffold similarity: 30.8%

Recorded 2026-11-02

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 58.2%

Recorded 2026-11-02

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: 35.4%

Recorded 2026-11-02

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 74.1%
Applicability domain: Outside domain
Scaffold similarity: 44.8%

Recorded 2026-11-02

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 36.5%

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: 38.5%

Recorded 2026-11-02

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inhibitor

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 39.7%

Recorded 2026-11-02

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 81.0%
Applicability domain: Outside domain
Scaffold similarity: 36.0%

Recorded 2026-11-02

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 75.0%
Applicability domain: In domain
Scaffold similarity: 53.1%

Recorded 2026-11-02

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 90.0%
Applicability domain: In domain
Scaffold similarity: 50.6%

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: 48.1%

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: 95.9%
Applicability domain: Outside domain
Scaffold similarity: 39.6%

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: 97.6%
Applicability domain: Outside domain
Scaffold similarity: 30.3%

Recorded 2026-11-02

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 61.0%
Applicability domain: Outside domain
Scaffold similarity: 39.7%

Recorded 2026-11-02

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.