Molecule card · MolClass #80945
FM 00198
FM 00198: 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
- FM 00198Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80945
- InChIKey
- RQILBGHVDCNVFK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(ON=C3C1CC2CC(C1)CC3(C2))c4cccc(c4)C(F)(F)F
- Standard InChI
- InChI=1S/C18H18F3NO2/c19-18(20,21)15-3-1-2-12(9-15)17(23)24-22-16-13-5-10-4-11(7-13)8-14(16)6-10/h1-3,9-11,13-14H,4-8H2
- Stored Murcko scaffold
- N(O[CH]c1ccccc1)=C2C3CC4CC2CC(C3)C4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.337 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.192
- 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
- 68.2%
- Applicability domain
- In domain
- Scaffold similarity
- 57.1%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 94.9%
- Applicability domain
- In domain
- Scaffold similarity
- 57.2%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 54.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 60.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 82.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.9%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 88.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 23.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 51.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 65.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.1%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 74.9%
- 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
- 24.1%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 61.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · FM 00198