Molecule card · MolClass #156398
NC1NC(=O)c2ncn(C3CC(O)C(CO)O3)c2N=1
NC1NC(=O)c2ncn(C3CC(O)C(CO)O3)c2N=1: 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
- 156398
- InChIKey
- YKBGVTZYEHREMT-UHFFFAOYSA-N
- Canonical SMILES
- O=C1NC(=NC2=C1N=CN2C3OC(CO)C(O)C3)N
- Standard InChI
- InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)
- Stored Murcko scaffold
- n1cn(c2N=CN[CH]c12)C3OCCC3
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.
- 88847-89-6#7724
- 3868-31-3#8908
- 4691-65-0#9018
- 5550-12-9#9029
- HMDB03331#24099
- HMDB01044#24222
- NC1NC(=O)c2ncn(C3OC(CO)C(O)C3O)c2N=1#152024
- O=c1[nH]cnc2c1ncn2C1OC(CO)C(O)C1O#156213
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-11-02
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-11-02
- Rotatable bonds
- 2
- CDK 2.12 · 2026-11-02
- Topological polar surface area
- 134.99 Ų
- CDK 2.12 · 2026-11-02
- Molecular weight
- 267.242 g/mol
- CDK 2.12 · 2026-11-02
- XLogP
- -1.329
- 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.
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
- 21.0%
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
- 21.1%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 98.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.8%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 95.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 80.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 89.4%
- Applicability domain
- In domain
- Scaffold similarity
- 53.2%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 81.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.9%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 80.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 23.9%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 84.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.3%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.7%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 90.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.1%
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inactive
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.5%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 88.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 96.0%
- Applicability domain
- In domain
- Scaffold similarity
- 52.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 65.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.9%
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
- 22.0%
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
- Outside domain
- Scaffold similarity
- 38.8%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 81.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.6%
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
- Outside domain
- Scaffold similarity
- 48.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.