Molecule card · MolClass #80592
RDR 02630
RDR 02630: molecular structure, identifiers, source datasets and 12 saved model results in MolClass.
1 source records · 12 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- RDR 02630Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80592
- InChIKey
- CDAYUWNNHWEOIN-UHFFFAOYSA-N
- Canonical SMILES
- FC(F)(F)c1cc(cc(c1)C(F)(F)F)NC(=S)SCCSC(Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)=S
- Standard InChI
- InChI=1S/C20H12F12N2S4/c21-17(22,23)9-3-10(18(24,25)26)6-13(5-9)33-15(35)37-1-2-38-16(36)34-14-7-11(19(27,28)29)4-12(8-14)20(30,31)32/h3-8H,1-2H2,(H,33,35)(H,34,36)
- Stored Murcko scaffold
- S([CH]Nc1ccccc1)CCS[CH]Nc2ccccc2
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.
- RJF 00101#80641
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 13
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 138.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 636.569 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.97
- 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
active
- Model confidence
- 99.7%
- Applicability domain
- In domain
- Scaffold similarity
- 62.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 85.9%
- Applicability domain
- In domain
- Scaffold similarity
- 54.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 51.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 57.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.5%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 57.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.3%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 68.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 63.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 57.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.8%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 60.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 92.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · RDR 02630