Molecule card · MolClass #154048
[NH4+].[S-]C(=S)N1CCCC1
[NH4+].[S-]C(=S)N1CCCC1: 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
- 154048
- InChIKey
- MDDIUTVUBYEEEM-UHFFFAOYSA-N
- Canonical SMILES
- S=C([S-])N1CCCC1.[NH4+]
- Standard InChI
- InChI=1S/C5H9NS2.H3N/c7-5(8)6-3-1-2-4-6;/h1-4H2,(H,7,8);1H3
- Stored Murcko scaffold
- [N]1CCCC1
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 00675#228
- LOPAC 00579#256
- LOPAC 01164#955
- LOPAC 01218#1037
- Captopril#1334
- 94740-40-6#3354
- 94740-40-6#7691
- 443600#9613
- 3214396#11704
- 1940#18220
- 295#18810
- 596#19106
- 1330#19819
- 2376#20824
- 4452#22796
- ZINC31156552#23730
- HMDB11173#24219
- HMDB11174#24220
- 844194#29829
- 85200977#31396
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-10-31
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-10-31
- Rotatable bonds
- 1
- CDK 2.12 · 2026-10-31
- Topological polar surface area
- 35.33 Ų
- CDK 2.12 · 2026-10-31
- Molecular weight
- 164.295 g/mol
- CDK 2.12 · 2026-10-31
- XLogP
- 0.997
- 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
- 90.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.9%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 86.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.3%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 92.3%
- Applicability domain
- In domain
- Scaffold similarity
- 100.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 71.5%
- Applicability domain
- In domain
- Scaffold similarity
- 91.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 75.2%
- Applicability domain
- In domain
- Scaffold similarity
- 76.8%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 68.3%
- Applicability domain
- In domain
- Scaffold similarity
- 95.8%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 61.4%
- Applicability domain
- In domain
- Scaffold similarity
- 64.8%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 72.6%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 91.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.0%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 77.8%
- Applicability domain
- In domain
- Scaffold similarity
- 63.7%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 99.1%
- Applicability domain
- In domain
- Scaffold similarity
- 51.3%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 92.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.3%
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
- 95.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 93.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 66.0%
- Applicability domain
- In domain
- Scaffold similarity
- 95.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 55.2%
- Applicability domain
- In domain
- Scaffold similarity
- 95.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 97.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.4%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 70.5%
- Applicability domain
- In domain
- Scaffold similarity
- 77.0%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 79.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.3%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 90.1%
- Applicability domain
- In domain
- Scaffold similarity
- 95.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.