Molecule card · MolClass #80414
FM 00211
FM 00211: 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 00211Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80414
- InChIKey
- HTGMGFJTVHNOND-UHFFFAOYSA-N
- Canonical SMILES
- Cc1onc(c1C(=O)ON=C4C2CC3CC(C2)CC4(C3))c5c(F)cccc5Cl
- Standard InChI
- InChI=1S/C21H20ClFN2O3/c1-10-17(20(25-27-10)18-15(22)3-2-4-16(18)23)21(26)28-24-19-13-6-11-5-12(8-13)9-14(19)7-11/h2-4,11-14H,5-9H2,1H3
- Stored Murcko scaffold
- n1occ([CH]ON=C2C3CC4CC2CC(C3)C4)c1-c5ccccc5
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
- 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
- 64.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 402.847 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.784
- 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
- 58.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.1%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 90.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 66.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 77.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 23.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 50.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 63.0%
- 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
- 56.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.6%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 98.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.1%
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
- 18.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 66.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.3%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · FM 00211