Molecule card · MolClass #152958
COc1ccc(Cl)cc1NC(=S)NCc1ccccn1
COc1ccc(Cl)cc1NC(=S)NCc1ccccn1: 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
- 152958
- InChIKey
- ZHYPCAIURGMESQ-UHFFFAOYSA-N
- Canonical SMILES
- S=C(NC1=CC(Cl)=CC=C1OC)NCC2=NC=CC=C2
- Standard InChI
- InChI=1S/C14H14ClN3OS/c1-19-13-6-5-10(15)8-12(13)18-14(20)17-9-11-4-2-3-7-16-11/h2-8H,9H2,1H3,(H2,17,18,20)
- Stored Murcko scaffold
- n1ccccc1CN[CH]Nc2ccccc2
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.
- 771148#10707
- 24793696#49553
- FC(F)(F)c1ccccc1NC(=O)NCc1ccccn1#152929
- CC(C)c1ccc(NC(=O)NCc2ccccn2)cc1#152936
- FC(F)(F)c1ccccc1NC(=S)NCc1ccccn1#152996
- CCOC(=O)c1ccc(NC(=O)NCc2ccccn2)cc1#153001
- [O-][N+](=O)c1ccc(NC(=O)NCc2ccccn2)cc1#153018
- Clc1ccccc1NC(=O)NCc1ccccn1#153027
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-10-30
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-10-30
- Rotatable bonds
- 6
- CDK 2.12 · 2026-10-30
- Topological polar surface area
- 78.27 Ų
- CDK 2.12 · 2026-10-30
- Molecular weight
- 307.8 g/mol
- CDK 2.12 · 2026-10-30
- XLogP
- 2.775
- CDK 2.12 · 2026-10-30
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
- 95.9%
- Applicability domain
- In domain
- Scaffold similarity
- 52.9%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
active
- Model confidence
- 55.4%
- Applicability domain
- In domain
- Scaffold similarity
- 56.4%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 55.7%
- Applicability domain
- In domain
- Scaffold similarity
- 76.1%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 69.0%
- Applicability domain
- In domain
- Scaffold similarity
- 66.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 75.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 74.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.4%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.8%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 75.3%
- Applicability domain
- In domain
- Scaffold similarity
- 50.2%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.1%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin+
- Model confidence
- 62.6%
- Applicability domain
- In domain
- Scaffold similarity
- 58.9%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 95.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.1%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.4%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 99.0%
- Applicability domain
- In domain
- Scaffold similarity
- 72.5%
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
- 48.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 94.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 61.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 50.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.4%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 97.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.6%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 50.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.8%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 60.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.6%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.