Molecule card · MolClass #102
LOPAC 00329
LOPAC 00329: 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
- ATPACompound induced Neuronal Stem Cell Differentiation · compound_name2252P.falciparum Sensitivity · compound_name56463499Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 102
- InChIKey
- PIXJURSCCVBKRF-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)c1onc(O)c1(CC([N+])C(=O)[O-])
- Standard InChI
- InChI=1S/C10H16N2O4/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)
- 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 00363#523
- LOPAC 00599#533
- LOPAC 00383#590
- 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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 228.245 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.747
- 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
- 92.3%
- Applicability domain
- In domain
- Scaffold similarity
- 51.1%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 61.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.6%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 81.0%
- 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
- 51.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 65.0%
- 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
- 75.0%
- 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
- 80.1%
- 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
- 91.5%
- 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
- 78.1%
- 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 · 106
P.falciparum Sensitivity
Dataset #8 · 2252
Antifungal Pump Inhibitors
Dataset #18 · 56463499