Molecule card · MolClass #81095
KM 08872
KM 08872: 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
- KM 08872Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81095
- InChIKey
- BRJKTTMKPRJCSY-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccc(cc1)SC(F)(F)F)ON=C2CC4CCCC(C2)N4(Cc3cccs3)
- Standard InChI
- InChI=1S/C21H22F3N3O2S2/c22-21(23,24)31-18-8-6-14(7-9-18)25-20(28)29-26-15-11-16-3-1-4-17(12-15)27(16)13-19-5-2-10-30-19/h2,5-10,16-17H,1,3-4,11-13H2,(H,25,28)
- Stored Murcko scaffold
- N(O[CH]Nc1ccccc1)=C2CC3N(Cc4sccc4)C(C2)CCC3
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.
- KM 08828#65578
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 469.546 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.856
- 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
- 56.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 59.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 86.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.8%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 59.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 60.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 56.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.9%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 81.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.7%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.1%
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
- 26.5%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 84.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · KM 08872