Molecule card · MolClass #153931

[ClH-].[ClH-].COc1cc(cc(OC)c1OC)C(=O)OCCC[NH+]1CCC[NH+](CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)CC1

[ClH-].[ClH-].COc1cc(cc(OC)c1OC)C(=O)OCCC[NH+]1CCC[NH+](CCCOC(=O)c2cc(OC)c(OC…: 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: 153931
InChIKey: LWFUADXTYIINCY-UHFFFAOYSA-P
Canonical SMILES: [ClH-].[ClH-].O=C(OCCC[NH+]1CCC[NH+](CCCOC(=O)C2=CC(OC)=C(OC)C(OC)=C2)CC1)C3=CC(OC)=C(OC)C(OC)=C3
Standard InChI: InChI=1S/C31H44N2O10.2ClH/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4;;/h18-21H,7-17H2,1-6H3;2*1H/q;2*-1/p+2
Stored Murcko scaffold: O([CH]c1ccccc1)CCC[NH+]2CCC[NH+](CCCO[CH]c3ccccc3)CC2

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.

LOPAC 00837#322

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 2; CDK 2.12 · 2026-10-31
Rotatable bonds: 18; CDK 2.12 · 2026-10-31
Topological polar surface area: 116.86 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 679.627 g/mol; CDK 2.12 · 2026-10-31
XLogP: 4.204; CDK 2.12 · 2026-10-31

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: 98.2%
Applicability domain: Outside domain
Scaffold similarity: 40.9%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 94.7%
Applicability domain: Outside domain
Scaffold similarity: 39.6%

Recorded 2026-10-31

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 74.2%
Applicability domain: In domain
Scaffold similarity: 61.5%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 82.1%
Applicability domain: In domain
Scaffold similarity: 57.0%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 86.2%
Applicability domain: Outside domain
Scaffold similarity: 41.0%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 63.1%
Applicability domain: Outside domain
Scaffold similarity: 41.0%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 43.9%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 86.3%
Applicability domain: In domain
Scaffold similarity: 56.7%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 41.1%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin-

Model confidence: 85.5%
Applicability domain: Outside domain
Scaffold similarity: 47.3%

Recorded 2026-10-31

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: 45.5%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.9%
Applicability domain: Outside domain
Scaffold similarity: 46.3%

Recorded 2026-10-31

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 91.6%
Applicability domain: Outside domain
Scaffold similarity: 43.8%

Recorded 2026-10-31

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inhibitor

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 66.1%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 77.2%
Applicability domain: Outside domain
Scaffold similarity: 47.2%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 89.8%
Applicability domain: In domain
Scaffold similarity: 58.9%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 59.3%
Applicability domain: In domain
Scaffold similarity: 58.9%

Recorded 2026-10-31

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 90.9%
Applicability domain: Outside domain
Scaffold similarity: 47.7%

Recorded 2026-10-31

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence: 65.1%
Applicability domain: In domain
Scaffold similarity: 58.1%

Recorded 2026-10-31

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

Ensemble · model #2 · build #244

app+

Model confidence: 79.8%
Applicability domain: Outside domain
Scaffold similarity: 34.6%

Recorded 2026-10-31

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 77.8%
Applicability domain: In domain
Scaffold similarity: 66.1%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.