Molecule card · MolClass #985
LOPAC 00397
LOPAC 00397: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
4 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- RiluzoleCompound induced Neuronal Stem Cell Differentiation · compound_nameRiluzole hydrochlorideFlucanozole Synergizer · compound_name5070P.falciparum Sensitivity · compound_name103199552Liver Toxcicity · compound_name
- MolClass ID
- 985
- InChIKey
- FTALBRSUTCGOEG-UHFFFAOYSA-N
- Canonical SMILES
- Nc2nc1ccc(cc1s2)OC(F)(F)F
- Standard InChI
- InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)
- Stored Murcko scaffold
- n1csc2ccccc12
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.
- 2-MERCAPTOBENZOTHIAZOLE#2116
- 24072-75-1#2553
- 136-95-8#2878
- 94-45-1#3074
- 5464-79-9#4058
- 1747-60-0#4255
- 120-75-2#4295
- 19952-47-7#5502
- 18691-97-9#5675
- 533-30-2#6133
- 29927-08-0#6336
- 95-16-9#6948
- 1477-42-5#7046
- 6285-57-0#8946
- 972324#10596
- 1946549#15921
- 1060996#16548
- 2070060#17696
- 1946514#18310
- 1668#20142
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 234.2 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.281
- 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
- 95.8%
- Applicability domain
- In domain
- Scaffold similarity
- 82.5%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 82.8%
- Applicability domain
- In domain
- Scaffold similarity
- 83.1%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 79.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.3%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 60.8%
- Applicability domain
- In domain
- Scaffold similarity
- 53.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 50.2%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 68.8%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 98.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 88.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 52.0%
- Applicability domain
- In domain
- Scaffold similarity
- 61.1%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 61.5%
- Applicability domain
- In domain
- Scaffold similarity
- 70.1%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.1%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 79.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 92.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.4%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 1022
Flucanozole Synergizer
Dataset #3 · Riluzole hydrochloride
P.falciparum Sensitivity
Dataset #8 · 5070
Liver Toxcicity
Dataset #17 · 103199552