Molecule card · MolClass #156296

[O-][N+](=O)CCC(=O)OCC1OC(O)C(OC(=O)CC[N+]([O-])=O)C(OC(=O)CC[N+]([O-])=O)C1OC(=O)CC[N+]([O-])=O

[O-][N+](=O)CCC(=O)OCC1OC(O)C(OC(=O)CC[N+]([O-])=O)C(OC(=O)CC[N+]([O-])=O)C1O…: 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: 156296
InChIKey: JMPKPWBLQUWFHQ-UHFFFAOYSA-N
Canonical SMILES: O=C(OCC1OC(O)C(OC(=O)CC[N+](=O)[O-])C(OC(=O)CC[N+](=O)[O-])C1OC(=O)CC[N+](=O)[O-])CC[N+](=O)[O-]
Standard InChI: InChI=1S/C18H24N4O18/c23-11(1-5-19(28)29)36-9-10-15(38-12(24)2-6-20(30)31)16(39-13(25)3-7-21(32)33)17(18(27)37-10)40-14(26)4-8-22(34)35/h10,15-18,27H,1-9H2
Stored Murcko scaffold: O1CCCCC1

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: 10; CDK 2.12 · 2026-11-02
Hydrogen bond donors: 1; CDK 2.12 · 2026-11-02
Rotatable bonds: 21; CDK 2.12 · 2026-11-02
Topological polar surface area: 307.22 Å²; CDK 2.12 · 2026-11-02
Molecular weight: 584.4 g/mol; CDK 2.12 · 2026-11-02
XLogP: -1.245; 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.

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 96.2%
Applicability domain: In domain
Scaffold similarity: 72.8%

Recorded 2026-11-03

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 95.3%
Applicability domain: In domain
Scaffold similarity: 74.6%

Recorded 2026-11-03

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 50.3%
Applicability domain: In domain
Scaffold similarity: 79.6%

Recorded 2026-11-03

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 28.6%

Recorded 2026-11-03

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 94.2%
Applicability domain: In domain
Scaffold similarity: 78.9%

Recorded 2026-11-03

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 57.0%

Recorded 2026-11-03

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

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

Recorded 2026-11-03

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 69.5%
Applicability domain: In domain
Scaffold similarity: 52.2%

Recorded 2026-11-03

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 54.0%
Applicability domain: In domain
Scaffold similarity: 75.7%

Recorded 2026-11-03

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 70.7%
Applicability domain: In domain
Scaffold similarity: 83.2%

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: 33.5%

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: 55.0%
Applicability domain: Outside domain
Scaffold similarity: 34.4%

Recorded 2026-11-03

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 81.7%
Applicability domain: In domain
Scaffold similarity: 63.0%

Recorded 2026-11-03

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: 29.5%

Recorded 2026-11-02

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 97.0%
Applicability domain: Outside domain
Scaffold similarity: 28.2%

Recorded 2026-11-02

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 73.0%
Applicability domain: Outside domain
Scaffold similarity: 39.6%

Recorded 2026-11-02

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

Ensemble · model #12 · build #23

actin+

Model confidence: 51.0%
Applicability domain: Outside domain
Scaffold similarity: 31.5%

Recorded 2026-11-02

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 96.7%
Applicability domain: Outside domain
Scaffold similarity: 45.8%

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: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 28.5%

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: 70.4%

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: 90.5%
Applicability domain: In domain
Scaffold similarity: 67.0%

Recorded 2026-11-02

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.