Molecule card · MolClass #151499
Cc1sc2ncnc(Nc3ccc(Br)cc3)c2c1C
Cc1sc2ncnc(Nc3ccc(Br)cc3)c2c1C: 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
- 151499
- InChIKey
- MPJGSGLZGFOCGV-UHFFFAOYSA-N
- Canonical SMILES
- BrC1=CC=C(C=C1)NC=2N=CN=C3SC(=C(C32)C)C
- Standard InChI
- InChI=1S/C14H12BrN3S/c1-8-9(2)19-14-12(8)13(16-7-17-14)18-11-5-3-10(15)4-6-11/h3-7H,1-2H3,(H,16,17,18)
- Stored Murcko scaffold
- n1cnc(Nc2ccccc2)c3ccsc13
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.
- 1632793#13207
- 1432230#13565
- 1272557#14755
- 1124687#15111
- 1973973#15349
- 1977948#16329
- 49642002#31367
- CCOC(=O)c1sc2nc(CC(=O)OC)nc(Nc3ccc(OC)cc3OC)c2c1C#151735
- CCOC(=O)c1sc2ncnc(Nc3cccc(NC(C)=O)c3)c2c1C#151738
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-10-29
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-10-29
- Rotatable bonds
- 2
- CDK 2.12 · 2026-10-29
- Topological polar surface area
- 66.05 Ų
- CDK 2.12 · 2026-10-29
- Molecular weight
- 334.235 g/mol
- CDK 2.12 · 2026-10-29
- XLogP
- 3.363
- 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
active
- Model confidence
- 72.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.3%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 75.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.1%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 84.9%
- Applicability domain
- In domain
- Scaffold similarity
- 65.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 75.0%
- Applicability domain
- In domain
- Scaffold similarity
- 59.1%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 80.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.9%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 81.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.8%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 72.7%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 73.2%
- Applicability domain
- In domain
- Scaffold similarity
- 51.5%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 83.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.6%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 97.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.3%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 79.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.0%
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
- 39.7%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 92.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 57.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 64.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.1%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 93.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.0%
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
- 22.3%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 75.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.3%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.