Molecule card · MolClass #153825

[Na+].[O-]C(=O)CCC(NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N(CCCCC)CCCCC

[Na+].[O-]C(=O)CCC(NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N(CCCCC)CCCCC: 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: 153825
InChIKey: JCNPYMDDOUQTBK-UHFFFAOYSA-M
Canonical SMILES: [Na+].O=C([O-])CCC(NC(=O)C1=CC=C(Cl)C(Cl)=C1)C(=O)N(CCCCC)CCCCC
Standard InChI: InChI=1S/C22H32Cl2N2O4.Na/c1-3-5-7-13-26(14-8-6-4-2)22(30)19(11-12-20(27)28)25-21(29)16-9-10-17(23)18(24)15-16;/h9-10,15,19H,3-8,11-14H2,1-2H3,(H,25,29)(H,27,28);/q;+1/p-1
Stored Murcko scaffold: c1ccccc1

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.

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-31
Rotatable bonds: 16; CDK 2.12 · 2026-10-31
Topological polar surface area: 89.54 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 481.389 g/mol; CDK 2.12 · 2026-10-31
XLogP: 5.343; 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.

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 59.2%
Applicability domain: In domain
Scaffold similarity: 58.9%

Recorded 2026-11-01

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 83.5%
Applicability domain: In domain
Scaffold similarity: 63.2%

Recorded 2026-11-01

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 55.1%
Applicability domain: In domain
Scaffold similarity: 58.8%

Recorded 2026-11-01

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 52.2%
Applicability domain: Outside domain
Scaffold similarity: 41.3%

Recorded 2026-11-01

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 57.5%

Recorded 2026-11-01

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 54.5%

Recorded 2026-11-01

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 98.4%
Applicability domain: In domain
Scaffold similarity: 58.8%

Recorded 2026-11-01

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 76.2%
Applicability domain: In domain
Scaffold similarity: 53.5%

Recorded 2026-11-01

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 91.1%
Applicability domain: In domain
Scaffold similarity: 66.2%

Recorded 2026-11-01

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 61.9%
Applicability domain: In domain
Scaffold similarity: 66.2%

Recorded 2026-11-01

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 94.7%
Applicability domain: In domain
Scaffold similarity: 58.8%

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: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 47.8%

Recorded 2026-11-01

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 78.9%
Applicability domain: In domain
Scaffold similarity: 58.8%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 58.9%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 80.6%
Applicability domain: In domain
Scaffold similarity: 58.9%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 86.3%
Applicability domain: In domain
Scaffold similarity: 53.1%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin-

Model confidence: 52.0%
Applicability domain: In domain
Scaffold similarity: 58.8%

Recorded 2026-10-31

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 95.2%
Applicability domain: In domain
Scaffold similarity: 61.8%

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: 100.0%
Applicability domain: In domain
Scaffold similarity: 64.8%

Recorded 2026-10-31

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: 58.8%

Recorded 2026-10-31

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 93.0%
Applicability domain: In domain
Scaffold similarity: 57.5%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.