Molecule card · MolClass #151906

[Na+].[O-]C(=O)c1c(O)c(C)ccc1CCC(C)C(O)C(C)C(=O)C(CC)C1OC(CC)(CC1C)C1CCC(O)(CC)C(C)O1

[Na+].[O-]C(=O)c1c(O)c(C)ccc1CCC(C)C(O)C(C)C(=O)C(CC)C1OC(CC)(CC1C)C1CCC(O)(C…: 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: 151906
InChIKey: RDHDUYAKDYQPEW-UHFFFAOYSA-M
Canonical SMILES: [Na+].O=C([O-])C1=C(O)C(=CC=C1CCC(C)C(O)C(C(=O)C(CC)C2OC(CC)(CC2C)C3OC(C)C(O)(CC)CC3)C)C
Standard InChI: InChI=1S/C34H54O8.Na/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39;/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39);/q;+1/p-1
Stored Murcko scaffold: O1CCCCC1C2OC(C[CH]CCCCCc3ccccc3)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.

Lasalocid sodium salt#1290
3173346#17520

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-10-30
Hydrogen bond donors: 3; CDK 2.12 · 2026-10-30
Rotatable bonds: 13; CDK 2.12 · 2026-10-30
Topological polar surface area: 136.35 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 612.771 g/mol; CDK 2.12 · 2026-10-30
XLogP: 4.752; 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.

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 56.8%
Applicability domain: In domain
Scaffold similarity: 61.3%

Recorded 2026-11-01

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 97.6%
Applicability domain: In domain
Scaffold similarity: 71.4%

Recorded 2026-11-01

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 80.3%
Applicability domain: In domain
Scaffold similarity: 53.4%

Recorded 2026-11-01

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 68.0%
Applicability domain: Outside domain
Scaffold similarity: 35.9%

Recorded 2026-11-01

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 67.6%
Applicability domain: In domain
Scaffold similarity: 53.1%

Recorded 2026-11-01

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 57.3%

Recorded 2026-11-01

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 96.9%
Applicability domain: Outside domain
Scaffold similarity: 47.3%

Recorded 2026-11-01

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 75.4%
Applicability domain: Outside domain
Scaffold similarity: 46.2%

Recorded 2026-11-01

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 89.3%
Applicability domain: In domain
Scaffold similarity: 53.5%

Recorded 2026-11-01

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 61.6%
Applicability domain: In domain
Scaffold similarity: 53.9%

Recorded 2026-11-01

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 97.2%
Applicability domain: Outside domain
Scaffold similarity: 42.0%

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: 86.1%
Applicability domain: Outside domain
Scaffold similarity: 44.2%

Recorded 2026-11-01

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 84.1%
Applicability domain: In domain
Scaffold similarity: 52.7%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 90.9%
Applicability domain: Outside domain
Scaffold similarity: 49.2%

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 92.9%
Applicability domain: Outside domain
Scaffold similarity: 46.9%

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 79.4%
Applicability domain: In domain
Scaffold similarity: 56.4%

Recorded 2026-10-30

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: 45.7%

Recorded 2026-10-30

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 90.9%
Applicability domain: In domain
Scaffold similarity: 54.9%

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: 81.5%
Applicability domain: Outside domain
Scaffold similarity: 45.6%

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: 52.8%

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: 90.8%
Applicability domain: In domain
Scaffold similarity: 66.6%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.