Structure of molecule 153889

Molecule card · MolClass #153889

[Na+].[Na+].[Na+].[O-]P(O)(=O)C(Br)(Br)P([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1O)n1cnc2c(ncnc12)N(CC)CC

[Na+].[Na+].[Na+].[O-]P(O)(=O)C(Br)(Br)P([O-])(=O)OP([O-])(=O)OCC1OC(C(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
153889
InChIKey
KJYSFRKUFDOOSQ-UHFFFAOYSA-K
Canonical SMILES
[Na+].[Na+].[Na+].O=P([O-])(OCC1OC(N2C=NC=3C2=NC=NC3N(CC)CC)C(O)C1O)OP(=O)([O-])C(Br)(Br)P(=O)([O-])O
Standard InChI
InChI=1S/C15H24Br2N5O12P3.3Na/c1-3-21(4-2)12-9-13(19-6-18-12)22(7-20-9)14-11(24)10(23)8(33-14)5-32-37(30,31)34-36(28,29)15(16,17)35(25,26)27;;;/h6-8,10-11,14,23-24H,3-5H2,1-2H3,(H,28,29)(H,30,31)(H2,25,26,27);;;/q;3*+1/p-3
Stored Murcko scaffold
n1cnc2c(ncn2C3OCCC3)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.

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
16
CDK 2.12 · 2026-10-31
Hydrogen bond donors
3
CDK 2.12 · 2026-10-31
Rotatable bonds
11
CDK 2.12 · 2026-10-31
Topological polar surface area
285.04 Ų
CDK 2.12 · 2026-10-31
Molecular weight
785.052 g/mol
CDK 2.12 · 2026-10-31
XLogP
-1.914
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
95.3%
Applicability domain
Outside domain
Scaffold similarity
23.6%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
94.7%
Applicability domain
Outside domain
Scaffold similarity
23.3%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
98.7%
Applicability domain
In domain
Scaffold similarity
74.8%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
91.3%
Applicability domain
In domain
Scaffold similarity
76.7%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
77.5%
Applicability domain
In domain
Scaffold similarity
61.6%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
32.4%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
84.3%
Applicability domain
Outside domain
Scaffold similarity
45.6%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
81.9%
Applicability domain
Outside domain
Scaffold similarity
33.1%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
72.2%

Recorded

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

Ensemble · model #12 · build #23

actin-

Model confidence
85.5%
Applicability domain
Outside domain
Scaffold similarity
23.8%

Recorded

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
67.9%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence
71.7%
Applicability domain
Outside domain
Scaffold similarity
35.9%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
85.4%
Applicability domain
Outside domain
Scaffold similarity
34.8%

Recorded

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
78.5%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
60.4%
Applicability domain
In domain
Scaffold similarity
56.8%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
85.1%
Applicability domain
In domain
Scaffold similarity
79.2%

Recorded

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
71.5%

Recorded

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
25.3%

Recorded

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
68.7%

Recorded

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
25.1%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
83.4%
Applicability domain
In domain
Scaffold similarity
78.3%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.