Molecule card · MolClass #482
LOPAC 00916
LOPAC 00916: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
6 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 5-FluorouracilCompound induced Neuronal Stem Cell Differentiation · compound_name3385P.falciparum Sensitivity · compound_name103507642Liver Toxcicity · compound_name8139872Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 482
- InChIKey
- GHASVSINZRGABV-UHFFFAOYSA-N
- Canonical SMILES
- O=C1NC=C(F)C(=O)N1
- Standard InChI
- InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
- Stored Murcko scaffold
- C1=CN[CH]N[CH]1
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.
- Propylthiouracil#1703
- 1952147#11490
- HMDB11106#24215
- CC1=CNC(=O)NC1=O#152150
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 130.077 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.759
- 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
- 96.0%
- Applicability domain
- In domain
- Scaffold similarity
- 71.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 71.5%
- Applicability domain
- In domain
- Scaffold similarity
- 90.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 57.9%
- Applicability domain
- In domain
- Scaffold similarity
- 64.8%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 75.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.4%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 60.1%
- Applicability domain
- In domain
- Scaffold similarity
- 76.8%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.5%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 96.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 95.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.5%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 93.0%
- Applicability domain
- In domain
- Scaffold similarity
- 65.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 76.2%
- Applicability domain
- In domain
- Scaffold similarity
- 76.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 83.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.9%
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
- 24.0%
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
- 47.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 498
Toxicity Benchmark
Dataset #5 · 51-21-8
Ames Categorization
Dataset #6 · 51-21-8
P.falciparum Sensitivity
Dataset #8 · 3385
Liver Toxcicity
Dataset #17 · 103507642
Antifungal Pump Inhibitors
Dataset #18 · 8139872