Molecule card · MolClass #153786
Cl.Cl.CNCCNS(=O)(=O)c1cccc2cnccc21
Cl.Cl.CNCCNS(=O)(=O)c1cccc2cnccc21: 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
- 153786
- InChIKey
- RJJLZYZEVNCZIW-UHFFFAOYSA-N
- Canonical SMILES
- Cl.Cl.O=S(=O)(NCCNC)C1=CC=CC=2C=NC=CC21
- Standard InChI
- InChI=1S/C12H15N3O2S.2ClH/c1-13-7-8-15-18(16,17)12-4-2-3-10-9-14-6-5-11(10)12;;/h2-6,9,13,15H,7-8H2,1H3;2*1H
- Stored Murcko scaffold
- n1ccc2ccccc2c1
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 00439#112
- LOPAC 00436#530
- LOPAC 00606#593
- LOPAC 00438#752
- Dimethisoquin hydrochloride#1879
- 119-65-3#4434
- 2596#11228
- 1257868#18400
- C067-0095#24955
- 26665254#26212
- 26665134#27102
- 4243836#27848
- 17387417#28445
- 85198288#29285
- 85198139#30046
- 842587#30386
- 26659215#30911
- 24814683#30959
- 4258343#31608
- 24824761#31750
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-10-31
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-10-31
- Rotatable bonds
- 5
- CDK 2.12 · 2026-10-31
- Topological polar surface area
- 79.47 Ų
- CDK 2.12 · 2026-10-31
- Molecular weight
- 338.255 g/mol
- CDK 2.12 · 2026-10-31
- XLogP
- 1.523
- 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
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 83.6%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 58.2%
- Applicability domain
- In domain
- Scaffold similarity
- 84.3%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 85.0%
- Applicability domain
- In domain
- Scaffold similarity
- 100.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 81.4%
- Applicability domain
- In domain
- Scaffold similarity
- 100.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 82.6%
- Applicability domain
- In domain
- Scaffold similarity
- 81.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 57.1%
- Applicability domain
- In domain
- Scaffold similarity
- 89.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 92.8%
- Applicability domain
- In domain
- Scaffold similarity
- 80.4%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 56.7%
- Applicability domain
- In domain
- Scaffold similarity
- 60.0%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 100.0%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 92.9%
- Applicability domain
- In domain
- Scaffold similarity
- 96.4%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans+
- Model confidence
- 81.8%
- Applicability domain
- In domain
- Scaffold similarity
- 81.1%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 95.5%
- Applicability domain
- In domain
- Scaffold similarity
- 65.1%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi+
- Model confidence
- 71.2%
- Applicability domain
- In domain
- Scaffold similarity
- 84.4%
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
- 97.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 60.0%
- Applicability domain
- In domain
- Scaffold similarity
- 58.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 77.0%
- Applicability domain
- In domain
- Scaffold similarity
- 100.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 79.8%
- Applicability domain
- In domain
- Scaffold similarity
- 98.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.7%
- Applicability domain
- In domain
- Scaffold similarity
- 95.3%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 93.9%
- Applicability domain
- In domain
- Scaffold similarity
- 92.8%
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
- In domain
- Scaffold similarity
- 54.6%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 92.9%
- Applicability domain
- In domain
- Scaffold similarity
- 95.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.