Molecule card · MolClass #154158
COc1ccc(cc1)c1nnc(S)n1c1cccc(OC)c1
COc1ccc(cc1)c1nnc(S)n1c1cccc(OC)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
- 154158
- InChIKey
- AWULHWKZSSKFDX-UHFFFAOYSA-N
- Canonical SMILES
- SC1=NN=C(C=2C=CC(OC)=CC2)N1C=3C=CC=C(OC)C3
- Standard InChI
- InChI=1S/C16H15N3O2S/c1-20-13-8-6-11(7-9-13)15-17-18-16(22)19(15)12-4-3-5-14(10-12)21-2/h3-10H,1-2H3,(H,18,22)
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n(c1)-c3ccccc3
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.
- 1951443#15645
- 1948644#18244
- 26671392#28205
- 17507673#32045
- 47203249#32254
- 24780415#33660
- SPB 00265#80749
- SPB 00264#81369
- Cc1ccc(cc1)n1c(S)nnc1c1ccc(Cl)cc1Cl#152487
- CC(C)(C)c1ccc(cc1)c1nnc(S)n1c1cccc(c1)C(F)(F)F#154945
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-10-31
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-10-31
- Rotatable bonds
- 4
- CDK 2.12 · 2026-10-31
- Topological polar surface area
- 87.97 Ų
- CDK 2.12 · 2026-10-31
- Molecular weight
- 313.376 g/mol
- CDK 2.12 · 2026-10-31
- XLogP
- 5.09
- 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
- 94.3%
- Applicability domain
- In domain
- Scaffold similarity
- 58.3%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 92.3%
- Applicability domain
- In domain
- Scaffold similarity
- 58.3%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 71.4%
- Applicability domain
- In domain
- Scaffold similarity
- 61.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 63.0%
- Applicability domain
- In domain
- Scaffold similarity
- 72.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.1%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 71.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 98.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.8%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 74.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 72.4%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin+
- Model confidence
- 82.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.9%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 92.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.5%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 21.5%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi+
- Model confidence
- 90.5%
- Applicability domain
- In domain
- Scaffold similarity
- 51.1%
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inhibitor
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 86.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.0%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 58.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 67.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.2%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 93.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.1%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
Flu.Synergy
- Model confidence
- 58.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.3%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 20.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 76.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.