Molecule card · MolClass #153776

[Na+].[O-]P1(=O)OCC2OC(C(O)C2O1)n1c(Br)nc2c(N)ncnc12

[Na+].[O-]P1(=O)OCC2OC(C(O)C2O1)n1c(Br)nc2c(N)ncnc12: 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: 153776
InChIKey: DMRMZQATXPQOTP-UHFFFAOYSA-M
Canonical SMILES: [Na+].O=P1([O-])OCC2OC(N3C(Br)=NC=4C(=NC=NC43)N)C(O)C2O1
Standard InChI: InChI=1S/C10H11BrN5O6P.Na/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-5(17)6-3(21-9)1-20-23(18,19)22-6;/h2-3,5-6,9,17H,1H2,(H,18,19)(H2,12,13,14);/q;+1/p-1
Stored Murcko scaffold: n1cnc2c(ncn2C3OC4COPOC4C3)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.

LOPAC 00694#53
LOPAC 00406#100
LOPAC 00415#143
(-)-Adenosine 3',5'-cyclic monophosphate#1913
362-74-3#4131
362-74-3#9012
24867477#9365
6076#9701
3103965#11956
247#14661
3001899#14896
46500366#25579
26732563#26226
855653#26299
[O-]P1(=S)OCC2OC(C(O)C2O1)n1cnc2c(N)ncnc12.CC[NH+](CC)CC#153771

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 2; CDK 2.12 · 2026-10-31
Rotatable bonds: 1; CDK 2.12 · 2026-10-31
Topological polar surface area: 167.48 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 430.084 g/mol; CDK 2.12 · 2026-10-31
XLogP: -1.678; 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.

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 96.7%
Applicability domain: Outside domain
Scaffold similarity: 22.1%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 86.5%
Applicability domain: Outside domain
Scaffold similarity: 21.4%

Recorded 2026-10-31

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 98.4%
Applicability domain: In domain
Scaffold similarity: 66.7%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 94.0%
Applicability domain: In domain
Scaffold similarity: 69.5%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 64.7%
Applicability domain: In domain
Scaffold similarity: 61.4%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 93.8%
Applicability domain: Outside domain
Scaffold similarity: 28.4%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 87.6%
Applicability domain: Outside domain
Scaffold similarity: 39.1%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 86.4%
Applicability domain: Outside domain
Scaffold similarity: 29.6%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 67.4%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin-

Model confidence: 89.5%
Applicability domain: Outside domain
Scaffold similarity: 22.5%

Recorded 2026-10-31

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 96.7%
Applicability domain: In domain
Scaffold similarity: 61.1%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 94.7%
Applicability domain: Outside domain
Scaffold similarity: 29.9%

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: 99.6%
Applicability domain: Outside domain
Scaffold similarity: 33.2%

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: 80.6%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 72.8%
Applicability domain: Outside domain
Scaffold similarity: 43.4%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 85.6%
Applicability domain: In domain
Scaffold similarity: 69.7%

Recorded 2026-10-31

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: 60.3%

Recorded 2026-10-31

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: 24.0%

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: 94.6%
Applicability domain: In domain
Scaffold similarity: 63.8%

Recorded 2026-10-31

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

Ensemble · model #2 · build #244

app-

Model confidence: 58.5%
Applicability domain: Outside domain
Scaffold similarity: 20.8%

Recorded 2026-10-31

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: 80.6%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.