Molecule card · MolClass #156360

[Na+].[Na+].[O-]P([O-])(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C

[Na+].[Na+].[O-]P([O-])(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C: molecular structure, identifiers, source datasets and 21 saved model results in MolClass.

0 source records · 21 model builds with saved results

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Structure and identifiers

MolClass ID: 156360
InChIKey: RYJIRNNXCHOUTQ-UHFFFAOYSA-L
Canonical SMILES: [Na+].[Na+].O=C1C=C2CCC3C4CCC(O)(C(=O)COP(=O)([O-])[O-])C4(C)CC(O)C3C2(C)CC1
Standard InChI: InChI=1S/C21H31O8P.2Na/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19;;/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H2,26,27,28);;/q;2*+1/p-2
Stored Murcko scaffold: C=1[CH]CCC2C1CCC3C2CCC4CCCC43

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: 8; CDK 2.12 · 2026-11-02
Hydrogen bond donors: 2; CDK 2.12 · 2026-11-02
Rotatable bonds: 4; CDK 2.12 · 2026-11-02
Topological polar surface area: 156.83 Å²; CDK 2.12 · 2026-11-02
Molecular weight: 486.404 g/mol; CDK 2.12 · 2026-11-02
XLogP: -1.105; CDK 2.12 · 2026-11-02

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: In domain
Scaffold similarity: 58.2%

Recorded 2026-11-02

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 94.1%
Applicability domain: In domain
Scaffold similarity: 55.4%

Recorded 2026-11-02

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 93.1%
Applicability domain: In domain
Scaffold similarity: 99.4%

Recorded 2026-11-02

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 89.4%
Applicability domain: In domain
Scaffold similarity: 100.0%

Recorded 2026-11-02

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 73.8%
Applicability domain: In domain
Scaffold similarity: 100.0%

Recorded 2026-11-02

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 38.3%

Recorded 2026-11-02

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 62.1%
Applicability domain: In domain
Scaffold similarity: 100.0%

Recorded 2026-11-02

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 43.1%

Recorded 2026-11-02

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 98.8%

Recorded 2026-11-02

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

Ensemble · model #12 · build #23

actin+

Model confidence: 50.3%
Applicability domain: In domain
Scaffold similarity: 52.4%

Recorded 2026-11-02

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 68.9%
Applicability domain: In domain
Scaffold similarity: 91.8%

Recorded 2026-11-02

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 99.1%
Applicability domain: In domain
Scaffold similarity: 56.5%

Recorded 2026-11-02

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 99.1%
Applicability domain: Outside domain
Scaffold similarity: 33.9%

Recorded 2026-11-02

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: 100.0%

Recorded 2026-11-02

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 78.3%
Applicability domain: In domain
Scaffold similarity: 67.3%

Recorded 2026-11-02

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 91.1%
Applicability domain: In domain
Scaffold similarity: 100.0%

Recorded 2026-11-02

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: 100.0%

Recorded 2026-11-02

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 92.4%

Recorded 2026-11-02

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 96.6%
Applicability domain: In domain
Scaffold similarity: 100.0%

Recorded 2026-11-02

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

Ensemble · model #2 · build #244

app-

Model confidence: 94.3%
Applicability domain: In domain
Scaffold similarity: 55.4%

Recorded 2026-11-02

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 71.9%
Applicability domain: In domain
Scaffold similarity: 98.8%

Recorded 2026-11-02

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.