Molecule card · MolClass #819
LOPAC 00219
LOPAC 00219: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
3 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- NS-1619Compound induced Neuronal Stem Cell Differentiation · compound_name4552P.falciparum Sensitivity · compound_name56463290Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 819
- InChIKey
- YLFMCMWKHSDUCT-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccc(cc1N3C(=O)Nc2cc(ccc23)C(F)(F)F)C(F)(F)F
- Standard InChI
- InChI=1S/C15H8F6N2O2/c16-14(17,18)7-1-3-10-9(5-7)22-13(25)23(10)11-6-8(15(19,20)21)2-4-12(11)24/h1-6,24H,(H,22,25)
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]Nc3ccccc32
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.227 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.612
- 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
- 88.5%
- Applicability domain
- In domain
- Scaffold similarity
- 67.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 92.6%
- Applicability domain
- In domain
- Scaffold similarity
- 74.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 82.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.1%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 70.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 55.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.7%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 81.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.9%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 76.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 51.0%
- Applicability domain
- In domain
- Scaffold similarity
- 60.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 77.4%
- Applicability domain
- In domain
- Scaffold similarity
- 57.9%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 84.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.3%
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
- 29.4%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 90.1%
- Applicability domain
- In domain
- Scaffold similarity
- 56.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 850
P.falciparum Sensitivity
Dataset #8 · 4552
Antifungal Pump Inhibitors
Dataset #18 · 56463290