Molecule card · MolClass #156565

OCC1OC(OC2(CCl)OC(CCl)C(O)C2O)C(O)C(O)C1Cl

OCC1OC(OC2(CCl)OC(CCl)C(O)C2O)C(O)C(O)C1Cl: 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: 156565
InChIKey: BAQAVOSOZGMPRM-UHFFFAOYSA-N
Canonical SMILES: ClCC1OC(OC2OC(CO)C(Cl)C(O)C2O)(CCl)C(O)C1O
Standard InChI: InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2
Stored Murcko scaffold: O1CCCCC1OC2OCCC2

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.

sucrose#1274
103557064#25221

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-11-03
Hydrogen bond donors: 5; CDK 2.12 · 2026-11-03
Rotatable bonds: 5; CDK 2.12 · 2026-11-03
Topological polar surface area: 128.84 Å²; CDK 2.12 · 2026-11-03
Molecular weight: 397.634 g/mol; CDK 2.12 · 2026-11-03
XLogP: -0.734; 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: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 25.9%

Recorded 2026-11-03

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 91.8%
Applicability domain: Outside domain
Scaffold similarity: 18.7%

Recorded 2026-11-03

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 96.0%
Applicability domain: In domain
Scaffold similarity: 71.8%

Recorded 2026-11-03

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 92.5%
Applicability domain: In domain
Scaffold similarity: 71.4%

Recorded 2026-11-03

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 82.5%
Applicability domain: In domain
Scaffold similarity: 70.8%

Recorded 2026-11-03

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 23.9%

Recorded 2026-11-03

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 96.0%
Applicability domain: In domain
Scaffold similarity: 56.0%

Recorded 2026-11-03

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 81.7%
Applicability domain: Outside domain
Scaffold similarity: 34.7%

Recorded 2026-11-03

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 50.4%

Recorded 2026-11-03

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

Ensemble · model #12 · build #23

actin-

Model confidence: 69.5%
Applicability domain: Outside domain
Scaffold similarity: 25.5%

Recorded 2026-11-03

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 72.7%
Applicability domain: In domain
Scaffold similarity: 55.7%

Recorded 2026-11-03

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 82.8%
Applicability domain: Outside domain
Scaffold similarity: 41.5%

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: 99.7%
Applicability domain: Outside domain
Scaffold similarity: 25.7%

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: 48.6%

Recorded 2026-11-03

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 54.0%
Applicability domain: Outside domain
Scaffold similarity: 45.3%

Recorded 2026-11-03

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 57.0%
Applicability domain: In domain
Scaffold similarity: 56.5%

Recorded 2026-11-03

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 53.5%
Applicability domain: In domain
Scaffold similarity: 68.7%

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: Outside domain
Scaffold similarity: 42.5%

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: 98.6%
Applicability domain: In domain
Scaffold similarity: 64.0%

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: 60.6%
Applicability domain: In domain
Scaffold similarity: 59.4%

Recorded 2026-11-03

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 87.9%
Applicability domain: In domain
Scaffold similarity: 53.3%

Recorded 2026-11-03

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.