Molecule card · MolClass #590
LOPAC 00383
LOPAC 00383: 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
- (±)-Ibotenic acidCompound induced Neuronal Stem Cell Differentiation · compound_name1233P.falciparum Sensitivity · compound_name56463509Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 590
- InChIKey
- IRJCBFDCFXCWGO-UHFFFAOYSA-N
- Canonical SMILES
- NC(C(=O)O)c1cc(O)no1
- Standard InChI
- InChI=1S/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10)
- Stored Murcko scaffold
- n1occc1
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.
- LOPAC 00686#60
- LOPAC 00329#102
- LOPAC 00363#523
- LOPAC 00599#533
- 1952230#11528
- 1952234#11531
- 2065274#15944
- 26665243#30469
- 24816966#30657
- 24822073#36659
- 17407300#37987
- 17407297#39645
- 4249178#41959
- 851936#47304
- 856422#47461
- Br.Cc1onc(O)c1CC(N)C(O)=O#153759
- Br.NCc1onc(O)c1#153861
- Cl.Cc1onc(NC(=N)NC(N)=N)c1#154808
- Cc1onc(C)c1NC(N)=O#154895
- Cc1noc(N)c1C(N)=S#154973
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 158.112 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -3.124
- 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
- In domain
- Scaffold similarity
- 50.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 92.1%
- Applicability domain
- In domain
- Scaffold similarity
- 51.1%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 64.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 82.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.6%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 94.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.6%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 79.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 50.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.3%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 58.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 68.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.3%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 94.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.0%
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
- 19.3%
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
- 45.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 612
P.falciparum Sensitivity
Dataset #8 · 1233
Antifungal Pump Inhibitors
Dataset #18 · 56463509