Molecule card · MolClass #156170
Nc1nc(F)nc2n(cnc12)C1OC(COP(O)(O)=O)C(O)C1O
Nc1nc(F)nc2n(cnc12)C1OC(COP(O)(O)=O)C(O)C1O: molecular structure, identifiers, source datasets and 21 saved model results in MolClass.
0 source records · 21 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 156170
- InChIKey
- GIUYCYHIANZCFB-UHFFFAOYSA-N
- Canonical SMILES
- O=P(O)(O)OCC1OC(N2C=NC=3C(=NC(F)=NC32)N)C(O)C1O
- Standard InChI
- InChI=1S/C10H13FN5O7P/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)(H2,19,20,21)
- 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.
- LOPAC 00702#110
- LOPAC 00015#116
- LOPAC 00016#133
- LOPAC 00011#192
- LOPAC 00014#248
- LOPAC 00029#307
- LOPAC 00858#374
- LOPAC 00010#419
- LOPAC 00958#575
- LOPAC 01046#688
- LOPAC 00050#690
- LOPAC 00052#691
- LOPAC 01337#744
- LOPAC 00464#1110
- N6-methyladenosine#1480
- Thioguanosine#1525
- Adenosine 5'-monophosphate monohydrate#1563
- Vidarabine#1795
- 3868-31-3#2544
- 73-03-0#3255
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 11
- CDK 2.12 · 2026-11-02
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-11-02
- Rotatable bonds
- 4
- CDK 2.12 · 2026-11-02
- Topological polar surface area
- 195.88 Ų
- CDK 2.12 · 2026-11-02
- Molecular weight
- 365.212 g/mol
- CDK 2.12 · 2026-11-02
- XLogP
- -2.825
- 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
- 98.7%
- Applicability domain
- In domain
- Scaffold similarity
- 74.8%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 95.3%
- Applicability domain
- In domain
- Scaffold similarity
- 76.7%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 62.5%
- 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
- 86.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 72.2%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 52.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.9%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 67.7%
- 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
- 98.0%
- Applicability domain
- In domain
- Scaffold similarity
- 79.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 80.1%
- 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
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
- 76.1%
- Applicability domain
- In domain
- Scaffold similarity
- 78.3%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 94.8%
- 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
- 88.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 23.3%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 81.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.1%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin+
- Model confidence
- 71.2%
- 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
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 98.9%
- 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
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
- 68.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.