Molecule card · MolClass #154502
CC(C)(C)c1ccc(cc1)c1sc(C(N)=O)c(N)c1
CC(C)(C)c1ccc(cc1)c1sc(C(N)=O)c(N)c1: 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
- 154502
- InChIKey
- OGIKEMGUAQEZJE-UHFFFAOYSA-N
- Canonical SMILES
- O=C(N)C=1SC(=CC1N)C=2C=CC(=CC2)C(C)(C)C
- Standard InChI
- InChI=1S/C15H18N2OS/c1-15(2,3)10-6-4-9(5-7-10)12-8-11(16)13(19-12)14(17)18/h4-8H,16H2,1-3H3,(H2,17,18)
- Stored Murcko scaffold
- s1cccc1-c2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-10-31
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-10-31
- Rotatable bonds
- 3
- CDK 2.12 · 2026-10-31
- Topological polar surface area
- 97.35 Ų
- CDK 2.12 · 2026-10-31
- Molecular weight
- 274.383 g/mol
- CDK 2.12 · 2026-10-31
- XLogP
- 3.29
- 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
- 99.9%
- Applicability domain
- In domain
- Scaffold similarity
- 54.2%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 79.9%
- Applicability domain
- In domain
- Scaffold similarity
- 55.7%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 86.9%
- Applicability domain
- In domain
- Scaffold similarity
- 63.1%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 84.7%
- Applicability domain
- In domain
- Scaffold similarity
- 53.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 76.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.8%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 84.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.6%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 53.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.8%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin+
- Model confidence
- 52.6%
- Applicability domain
- In domain
- Scaffold similarity
- 61.2%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans+
- Model confidence
- 69.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.3%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 99.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.2%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 76.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.0%
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
- 35.9%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 76.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 23.5%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 72.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.6%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 77.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.2%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 88.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.8%
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
- Outside domain
- Scaffold similarity
- 33.9%
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
- 18.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.