Molecule card · MolClass #156440
Cl.CC(CN1c2ccccc2Sc2cccnc12)N(C)C
Cl.CC(CN1c2ccccc2Sc2cccnc12)N(C)C: molecular structure, identifiers, source datasets and 14 saved model results in MolClass.
0 source records · 14 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 156440
- InChIKey
- RQHCFTORMXCNGP-UHFFFAOYSA-N
- Canonical SMILES
- Cl.N=1C=CC=C2SC=3C=CC=CC3N(C12)CC(N(C)C)C
- Standard InChI
- InChI=1S/C16H19N3S.ClH/c1-12(18(2)3)11-19-13-7-4-5-8-14(13)20-15-9-6-10-17-16(15)19;/h4-10,12H,11H2,1-3H3;1H
- Stored Murcko scaffold
- n1cccc2Sc3ccccc3Nc12
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.
- 49666747#29249
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-11-02
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-11-02
- Rotatable bonds
- 3
- CDK 2.12 · 2026-11-02
- Topological polar surface area
- 44.67 Ų
- CDK 2.12 · 2026-11-02
- Molecular weight
- 321.87 g/mol
- CDK 2.12 · 2026-11-02
- XLogP
- 4.391
- CDK 2.12 · 2026-11-02
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 57.2%
- Applicability domain
- In domain
- Scaffold similarity
- 50.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 63.3%
- Applicability domain
- In domain
- Scaffold similarity
- 52.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 72.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 67.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.6%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 65.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.8%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 93.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 91.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 85.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 61.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.4%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 96.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.7%
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
- 32.9%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 89.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.4%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
Flu.Synergy
- Model confidence
- 64.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.