Molecule card · MolClass #153593
[O-]S([O-])(=O)=O.[NH3+]C(=N)N1CCc2ccccc2C1.[NH3+]C(=N)N1CCc2ccccc2C1
[O-]S([O-])(=O)=O.[NH3+]C(=N)N1CCc2ccccc2C1.[NH3+]C(=N)N1CCc2ccccc2C1: 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
- 153593
- InChIKey
- CAYGYVYWRIHZCQ-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)([O-])[O-].N=C(N1CC=2C=CC=CC2CC1)[NH3+].N=C(N1CC=2C=CC=CC2CC1)[NH3+]
- Standard InChI
- InChI=1S/2C10H13N3.H2O4S/c2*11-10(12)13-6-5-8-3-1-2-4-9(8)7-13;1-5(2,3)4/h2*1-4H,5-7H2,(H3,11,12);(H2,1,2,3,4)
- Stored Murcko scaffold
- c1ccc2c(c1)CNCC2.c1ccc2c(c1)CNCC2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-10-31
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-10-31
- Rotatable bonds
- 2
- CDK 2.12 · 2026-10-31
- Topological polar surface area
- 198.1 Ų
- CDK 2.12 · 2026-10-31
- Molecular weight
- 448.541 g/mol
- CDK 2.12 · 2026-10-31
- XLogP
- 3.006
- 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.
Mitochondrial Fusion
Ensemble · model #19 · build #137
active
- Model confidence
- 53.6%
- Applicability domain
- In domain
- Scaffold similarity
- 95.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 82.6%
- Applicability domain
- In domain
- Scaffold similarity
- 86.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 62.4%
- Applicability domain
- In domain
- Scaffold similarity
- 64.8%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 64.5%
- Applicability domain
- In domain
- Scaffold similarity
- 54.3%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 86.2%
- Applicability domain
- In domain
- Scaffold similarity
- 70.2%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 82.7%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 98.4%
- Applicability domain
- In domain
- Scaffold similarity
- 67.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 59.0%
- Applicability domain
- In domain
- Scaffold similarity
- 61.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 73.0%
- Applicability domain
- In domain
- Scaffold similarity
- 78.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 66.9%
- Applicability domain
- In domain
- Scaffold similarity
- 82.4%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 95.6%
- Applicability domain
- In domain
- Scaffold similarity
- 60.8%
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
- 44.8%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 83.8%
- Applicability domain
- In domain
- Scaffold similarity
- 74.9%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 98.7%
- Applicability domain
- In domain
- Scaffold similarity
- 55.1%
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
- 62.3%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 53.9%
- Applicability domain
- In domain
- Scaffold similarity
- 83.1%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 85.5%
- Applicability domain
- In domain
- Scaffold similarity
- 63.1%
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
- 57.0%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 93.1%
- Applicability domain
- In domain
- Scaffold similarity
- 64.2%
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inhibitor
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 74.4%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 74.9%
- Applicability domain
- In domain
- Scaffold similarity
- 81.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.