Molecule card · MolClass #155249

O.[Na+].[O-]P1(=O)OCC2C(OC(C2OC(=O)CCC)n2cnc3c(NC(=O)CCC)ncnc23)O1

O.[Na+].[O-]P1(=O)OCC2C(OC(C2OC(=O)CCC)n2cnc3c(NC(=O)CCC)ncnc23)O1: 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: 155249
InChIKey: ASUSWJVFSJFICF-UHFFFAOYSA-M
Canonical SMILES: [Na+].O=C(OC1C(OC2OP(=O)([O-])OCC21)N3C=NC=4C(=NC=NC43)NC(=O)CCC)CCC.O
Standard InChI: InChI=1S/C18H24N5O8P.Na.H2O/c1-3-5-11(24)22-15-13-16(20-8-19-15)23(9-21-13)17-14(29-12(25)6-4-2)10-7-28-32(26,27)31-18(10)30-17;;/h8-10,14,17-18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24);;1H2/q;+1;/p-1
Stored Murcko scaffold: n1cnc2c(ncn2C3OC4OPOCC4C3)c1

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.

Bucladesine sodium salt#1287

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 13; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 2; CDK 2.12 · 2026-11-01
Rotatable bonds: 9; CDK 2.12 · 2026-11-01
Topological polar surface area: 176.63 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 509.383 g/mol; CDK 2.12 · 2026-11-01
XLogP: -0.166; CDK 2.12 · 2026-11-01

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: Outside domain
Scaffold similarity: 21.6%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 85.9%
Applicability domain: Outside domain
Scaffold similarity: 21.0%

Recorded 2026-11-01

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 98.7%
Applicability domain: In domain
Scaffold similarity: 58.7%

Recorded 2026-11-01

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 94.0%
Applicability domain: In domain
Scaffold similarity: 61.0%

Recorded 2026-11-01

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 83.2%
Applicability domain: In domain
Scaffold similarity: 50.1%

Recorded 2026-11-01

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 27.0%

Recorded 2026-11-01

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 52.3%
Applicability domain: Outside domain
Scaffold similarity: 36.4%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 58.6%
Applicability domain: Outside domain
Scaffold similarity: 29.2%

Recorded 2026-11-01

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 59.8%

Recorded 2026-11-01

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

Ensemble · model #12 · build #23

actin+

Model confidence: 50.3%
Applicability domain: Outside domain
Scaffold similarity: 22.5%

Recorded 2026-11-01

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 84.6%
Applicability domain: In domain
Scaffold similarity: 54.0%

Recorded 2026-11-01

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.9%
Applicability domain: Outside domain
Scaffold similarity: 30.5%

Recorded 2026-11-01

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 91.8%
Applicability domain: Outside domain
Scaffold similarity: 32.6%

Recorded 2026-11-01

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: 62.8%

Recorded 2026-11-01

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 81.3%
Applicability domain: Outside domain
Scaffold similarity: 43.2%

Recorded 2026-11-01

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 87.8%
Applicability domain: In domain
Scaffold similarity: 62.4%

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: 55.7%

Recorded 2026-11-01

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: 24.2%

Recorded 2026-11-01

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence: 92.2%
Applicability domain: In domain
Scaffold similarity: 63.5%

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: 55.0%
Applicability domain: Outside domain
Scaffold similarity: 20.7%

Recorded 2026-11-01

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 80.6%
Applicability domain: In domain
Scaffold similarity: 62.8%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.