Molecule card · MolClass #151285
CSc1nc(SC)c2c3CC(C)(C)OCc3sc2n1
CSc1nc(SC)c2c3CC(C)(C)OCc3sc2n1: 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
- 151285
- InChIKey
- JMMOIYLVWJFEIS-UHFFFAOYSA-N
- Canonical SMILES
- N=1C(=NC(SC)=C2C1SC3=C2CC(OC3)(C)C)SC
- Standard InChI
- InChI=1S/C13H16N2OS3/c1-13(2)5-7-8(6-16-13)19-11-9(7)10(17-3)14-12(15-11)18-4/h5-6H2,1-4H3
- Stored Murcko scaffold
- n1cnc2sc3c(c2c1)CCOC3
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.
- 1946390#14768
- 1941849#15054
- 860801#26752
- 26658951#28743
- 4262070#33098
- 17512470#33169
- 49648016#33574
- 860364#42202
- COC(=O)CCSC1=Nc2sc3COC(C)(C)Cc3c2C(=O)N1CC(C)=C#151239
- CSC1=Nc2sc3COC(C)(C)Cc3c2C(=O)N1C#151273
- CCSC1=Nc2sc3COC(C)(C)Cc3c2C(=O)N1CC#151274
- CC(=C)CSC1=Nc2sc3COC(C)(C)Cc3c2C(=O)N1CC(C)=C#151286
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-10-29
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-10-29
- Rotatable bonds
- 2
- CDK 2.12 · 2026-10-29
- Topological polar surface area
- 113.85 Ų
- CDK 2.12 · 2026-10-29
- Molecular weight
- 312.478 g/mol
- CDK 2.12 · 2026-10-29
- XLogP
- 2.462
- CDK 2.12 · 2026-10-29
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
- Outside domain
- Scaffold similarity
- 43.0%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 97.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.5%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 94.8%
- Applicability domain
- In domain
- Scaffold similarity
- 72.9%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 95.4%
- Applicability domain
- In domain
- Scaffold similarity
- 69.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 85.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.1%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 54.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.9%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 51.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 69.2%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin+
- Model confidence
- 57.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.0%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 71.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.9%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.4%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi+
- Model confidence
- 91.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.4%
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inactive
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.2%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 85.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 23.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 70.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 96.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.2%
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
- 26.4%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 91.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.0%
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
- 19.2%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 83.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.2%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.