Molecule card · MolClass #290
LOPAC 00820
LOPAC 00820: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
2 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 2`,3`-didehydro-3`-deoxythymidineCompound induced Neuronal Stem Cell Differentiation · compound_name7971664Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 290
- InChIKey
- XNKLLVCARDGLGL-UHFFFAOYSA-N
- Canonical SMILES
- CC1=CN(C(=O)NC1(=O))C2C=CC(CO)O2
- Standard InChI
- InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)
- Stored Murcko scaffold
- O1CC=CC1N2C=C[CH]N[CH]2
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.
- 18283#9688
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 224.214 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.718
- 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
- 98.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.8%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 96.0%
- Applicability domain
- In domain
- Scaffold similarity
- 66.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 65.2%
- Applicability domain
- In domain
- Scaffold similarity
- 52.4%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 82.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.4%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 97.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.7%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 21.5%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 66.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 20.0%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 76.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 70.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.2%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 98.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 20.7%
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
- 24.3%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.3%
- Applicability domain
- In domain
- Scaffold similarity
- 51.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 302
Antifungal Pump Inhibitors
Dataset #18 · 7971664