Molecule card · MolClass #152123

CC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O

CC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=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: 152123
InChIKey: WOTQVEKSRLZRSX-UHFFFAOYSA-N
Canonical SMILES: O=C(OCC1OC(OC2C(OC(OC(=O)C)C(OC(=O)C)C2OC(=O)C)COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C
Standard InChI: InChI=1S/C28H38O19/c1-11(29)37-9-19-21(39-13(3)31)23(40-14(4)32)26(43-17(7)35)28(46-19)47-22-20(10-38-12(2)30)45-27(44-18(8)36)25(42-16(6)34)24(22)41-15(5)33/h19-28H,9-10H2,1-8H3
Stored Murcko scaffold: O1CCCC(OC2OCCCC2)C1

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.

104234182#25106
OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O#152118

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 19; CDK 2.12 · 2026-10-30
Hydrogen bond donors: 0; CDK 2.12 · 2026-10-30
Rotatable bonds: 20; CDK 2.12 · 2026-10-30
Topological polar surface area: 238.09 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 678.591 g/mol; CDK 2.12 · 2026-10-30
XLogP: 0.112; CDK 2.12 · 2026-10-30

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: 23.8%

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 87.7%
Applicability domain: Outside domain
Scaffold similarity: 17.8%

Recorded 2026-10-30

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 90.7%
Applicability domain: In domain
Scaffold similarity: 65.7%

Recorded 2026-10-30

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 94.0%
Applicability domain: In domain
Scaffold similarity: 63.5%

Recorded 2026-10-30

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 50.3%
Applicability domain: In domain
Scaffold similarity: 86.7%

Recorded 2026-10-30

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 25.5%

Recorded 2026-10-30

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 51.0%
Applicability domain: In domain
Scaffold similarity: 62.2%

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 73.3%
Applicability domain: Outside domain
Scaffold similarity: 34.4%

Recorded 2026-10-30

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 55.2%

Recorded 2026-10-30

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

Ensemble · model #12 · build #23

actin-

Model confidence: 84.9%
Applicability domain: Outside domain
Scaffold similarity: 26.0%

Recorded 2026-10-30

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 80.0%
Applicability domain: In domain
Scaffold similarity: 76.0%

Recorded 2026-10-30

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 97.6%
Applicability domain: In domain
Scaffold similarity: 53.5%

Recorded 2026-10-30

HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction

Ensemble · model #9 · build #20

Hsp90_ppi+

Model confidence: 91.2%
Applicability domain: Outside domain
Scaffold similarity: 26.0%

Recorded 2026-10-30

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: 53.0%

Recorded 2026-10-30

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 68.0%
Applicability domain: Outside domain
Scaffold similarity: 42.8%

Recorded 2026-10-30

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 82.0%
Applicability domain: In domain
Scaffold similarity: 63.2%

Recorded 2026-10-30

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 80.6%
Applicability domain: In domain
Scaffold similarity: 73.6%

Recorded 2026-10-30

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 98.1%
Applicability domain: Outside domain
Scaffold similarity: 45.2%

Recorded 2026-10-30

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 88.5%
Applicability domain: In domain
Scaffold similarity: 71.1%

Recorded 2026-10-30

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

Ensemble · model #2 · build #244

app-

Model confidence: 55.0%
Applicability domain: Outside domain
Scaffold similarity: 49.1%

Recorded 2026-10-30

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 60.7%
Applicability domain: In domain
Scaffold similarity: 50.1%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.