Molecule card · MolClass #153974
NC(=N)NCc1cccc(I)c1.NC(=N)NCc1cccc(I)c1.OS(O)(=O)=O
NC(=N)NCc1cccc(I)c1.NC(=N)NCc1cccc(I)c1.OS(O)(=O)=O: 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
- 153974
- InChIKey
- XNACDNPGABUBFR-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(O)O.IC1=CC=CC(=C1)CNC(=N)N.IC1=CC=CC(=C1)CNC(=N)N
- Standard InChI
- InChI=1S/2C8H10IN3.H2O4S/c2*9-7-3-1-2-6(4-7)5-12-8(10)11;1-5(2,3)4/h2*1-4H,5H2,(H4,10,11,12);(H2,1,2,3,4)
- Stored Murcko scaffold
- c1ccccc1.c1ccccc1
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.
- CC(C)(C)NCC(O)c1ccc(O)c(CO)c1.CC(C)(C)NCC(O)c1ccc(O)c(CO)c1.OS(O)(=O)=O#153606
- CCN=NCC.COc1cc(ccc1O)C(O)CO.COc1cc(ccc1O)C(O)CO#153616
- [O-]S(=O)(=O)c1ccc(C)cc1.CC[N+](C)(C)Cc1ccccc1Br#153619
- CC(C)NCC(O)c1cc(O)cc(O)c1.CC(C)NCC(O)c1cc(O)cc(O)c1.OS(O)(=O)=O#153990
- COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.OC(C(O)C(O)=O)C(O)=O#153998
- CC(C)(C)NCC(O)c1cc(O)cc(O)c1.CC(C)(C)NCC(O)c1cc(O)cc(O)c1.OS(O)(=O)=O#154082
- CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.OC(=O)C=CC(O)=O#155050
- [O-]S(=O)(=O)c1ccc(C)cc1.CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1#155346
- CNC(C)(C)Cc1ccccc1.CNC(C)(C)Cc1ccccc1.OS(O)(=O)=O#155446
- [O-]S(=O)(=O)c1ccc(C)cc1.CC[N+](C)(C)Cc1ccc(Br)cc1#156392
- [Zn+2].[O-]S(=O)(=O)c1ccc(N)cc1.[O-]S(=O)(=O)c1ccc(N)cc1#156506
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 10
- CDK 2.12 · 2026-10-31
- Hydrogen bond donors
- 8
- CDK 2.12 · 2026-10-31
- Rotatable bonds
- 6
- CDK 2.12 · 2026-10-31
- Topological polar surface area
- 206.78 Ų
- CDK 2.12 · 2026-10-31
- Molecular weight
- 648.259 g/mol
- CDK 2.12 · 2026-10-31
- XLogP
- 3.426
- 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
- 98.3%
- Applicability domain
- In domain
- Scaffold similarity
- 60.1%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 78.8%
- Applicability domain
- In domain
- Scaffold similarity
- 60.1%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
active
- Model confidence
- 61.1%
- Applicability domain
- In domain
- Scaffold similarity
- 60.1%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 92.1%
- Applicability domain
- In domain
- Scaffold similarity
- 66.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 69.8%
- Applicability domain
- In domain
- Scaffold similarity
- 60.1%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 61.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.6%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 53.1%
- Applicability domain
- In domain
- Scaffold similarity
- 57.6%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 72.3%
- Applicability domain
- In domain
- Scaffold similarity
- 52.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 54.1%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 71.9%
- Applicability domain
- In domain
- Scaffold similarity
- 60.1%
Recorded
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
- 64.4%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 98.9%
- Applicability domain
- In domain
- Scaffold similarity
- 60.1%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 68.1%
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inactive
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 60.1%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 73.0%
- Applicability domain
- In domain
- Scaffold similarity
- 53.3%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 74.0%
- Applicability domain
- In domain
- Scaffold similarity
- 69.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 53.6%
- Applicability domain
- In domain
- Scaffold similarity
- 69.7%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 85.8%
- Applicability domain
- In domain
- Scaffold similarity
- 60.1%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 85.1%
- Applicability domain
- In domain
- Scaffold similarity
- 58.5%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.1%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 81.7%
- Applicability domain
- In domain
- Scaffold similarity
- 60.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.