Molecule card · MolClass #30787
26730883
26730883: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
2 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 26730883Antifungal Pump Inhibitors · compound_nameSEW 01036Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 30787
- InChIKey
- RJGSCKOJCQHSQB-UHFFFAOYSA-N
- Canonical SMILES
- O=C(C1CC1)N4CCc2c(ccs2)C4(c3ccc(cc3)Cl)
- Standard InChI
- InChI=1S/C17H16ClNOS/c18-13-5-3-11(4-6-13)16-14-8-10-21-15(14)7-9-19(16)17(20)12-1-2-12/h3-6,8,10,12,16H,1-2,7,9H2
- Stored Murcko scaffold
- s1ccc2c1CCN([CH]C3CC3)C2c4ccccc4
Registry normalization: MIGRATED_RAW. 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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.835 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.024
- CDK 2.12 · 2026-08-19
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
- 82.6%
- Applicability domain
- In domain
- Scaffold similarity
- 63.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 82.1%
- Applicability domain
- In domain
- Scaffold similarity
- 76.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 88.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.4%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 67.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.9%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.9%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 89.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.7%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 93.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.5%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 72.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 50.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 74.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.9%
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
- 30.5%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.2%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 26730883
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · SEW 01036