Molecule card · MolClass #154183
Cl.Cc1ccc(C)c(NC(=S)N(CCc2ccccc2)CCc2ccccn2)c1
Cl.Cc1ccc(C)c(NC(=S)N(CCc2ccccc2)CCc2ccccn2)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
- 154183
- InChIKey
- SMQSQZHVZOISLS-UHFFFAOYSA-N
- Canonical SMILES
- Cl.S=C(NC1=CC(=CC=C1C)C)N(CCC2=NC=CC=C2)CCC=3C=CC=CC3
- Standard InChI
- InChI=1S/C24H27N3S.ClH/c1-19-11-12-20(2)23(18-19)26-24(28)27(16-13-21-8-4-3-5-9-21)17-14-22-10-6-7-15-25-22;/h3-12,15,18H,13-14,16-17H2,1-2H3,(H,26,28);1H
- Stored Murcko scaffold
- n1ccccc1CCN([CH]Nc2ccccc2)CCc3ccccc3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-10-31
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-10-31
- Rotatable bonds
- 9
- CDK 2.12 · 2026-10-31
- Topological polar surface area
- 60.25 Ų
- CDK 2.12 · 2026-10-31
- Molecular weight
- 426.019 g/mol
- CDK 2.12 · 2026-10-31
- XLogP
- 6.002
- 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
active
- Model confidence
- 73.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.2%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
active
- Model confidence
- 51.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.3%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
active
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 66.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 69.0%
- Applicability domain
- In domain
- Scaffold similarity
- 52.5%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 77.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 54.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 98.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.4%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 72.5%
- Applicability domain
- In domain
- Scaffold similarity
- 57.7%
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
- 91.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.7%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 84.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.4%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 95.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.2%
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
- Outside domain
- Scaffold similarity
- 44.7%
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
- 48.1%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 84.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 53.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.1%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 99.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.2%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.3%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 77.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.4%
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
- 32.8%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 90.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.5%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.