Molecule card · MolClass #155083

CC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5(O)C4CCC3=C2)C2=COC(=O)C=C2)C(O)C(O)C1O

CC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5(O)C4CCC3=C2)C2=COC(=O)C=C2)C(O)C(O)C1O: 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: 155083
InChIKey: MYEJFUXQJGHEQK-UHFFFAOYSA-N
Canonical SMILES: O=C1OC=C(C=C1)C2CCC3(O)C4CCC5=CC(OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC23C
Standard InChI: InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3
Stored Murcko scaffold: O1[CH]C=CC(=C1)C2CCC3C2CCC4C5C(=CC(OC6OCCCC6)CC5)CCC43

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.

proscillaridin#1278
Proscillaridin A#1900

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 4; CDK 2.12 · 2026-11-01
Rotatable bonds: 3; CDK 2.12 · 2026-11-01
Topological polar surface area: 125.68 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 530.651 g/mol; CDK 2.12 · 2026-11-01
XLogP: 2.721; 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.

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: 36.2%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 93.5%
Applicability domain: Outside domain
Scaffold similarity: 31.3%

Recorded 2026-11-01

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 87.4%
Applicability domain: In domain
Scaffold similarity: 56.8%

Recorded 2026-11-01

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 81.7%
Applicability domain: In domain
Scaffold similarity: 72.0%

Recorded 2026-11-01

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 62.3%
Applicability domain: In domain
Scaffold similarity: 57.5%

Recorded 2026-11-01

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 64.5%
Applicability domain: Outside domain
Scaffold similarity: 29.2%

Recorded 2026-11-01

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 86.1%
Applicability domain: In domain
Scaffold similarity: 54.9%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 86.8%
Applicability domain: Outside domain
Scaffold similarity: 34.8%

Recorded 2026-11-01

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 55.6%

Recorded 2026-11-01

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

Ensemble · model #12 · build #23

actin-

Model confidence: 61.4%
Applicability domain: Outside domain
Scaffold similarity: 25.5%

Recorded 2026-11-01

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 71.4%
Applicability domain: In domain
Scaffold similarity: 54.9%

Recorded 2026-11-01

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.4%
Applicability domain: Outside domain
Scaffold similarity: 36.9%

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: 77.2%
Applicability domain: Outside domain
Scaffold similarity: 28.1%

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: In domain
Scaffold similarity: 50.1%

Recorded 2026-11-01

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 75.0%
Applicability domain: Outside domain
Scaffold similarity: 36.8%

Recorded 2026-11-01

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 90.0%
Applicability domain: In domain
Scaffold similarity: 60.0%

Recorded 2026-11-01

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 97.0%
Applicability domain: In domain
Scaffold similarity: 56.6%

Recorded 2026-11-01

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: 51.1%

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: 91.1%
Applicability domain: In domain
Scaffold similarity: 64.2%

Recorded 2026-11-01

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app+

Model confidence: 65.3%
Applicability domain: In domain
Scaffold similarity: 52.1%

Recorded 2026-11-01

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 70.2%
Applicability domain: In domain
Scaffold similarity: 56.7%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.