Molecule card · MolClass #1014
LOPAC 00307
LOPAC 00307: 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
- SobuzoxaneCompound induced Neuronal Stem Cell Differentiation · compound_name5233P.falciparum Sensitivity · compound_name
- MolClass ID
- 1014
- InChIKey
- OCOKWVBYZHBHLU-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)COC(=O)OCN2C(=O)CN(CCN1CC(=O)N(COC(=O)OCC(C)C)C(=O)C1)CC2(=O)
- Standard InChI
- InChI=1S/C22H34N4O10/c1-15(2)11-33-21(31)35-13-25-17(27)7-23(8-18(25)28)5-6-24-9-19(29)26(20(30)10-24)14-36-22(32)34-12-16(3)4/h15-16H,5-14H2,1-4H3
- Stored Murcko scaffold
- [N]1[CH]CN(C[CH]1)CCN2C[CH][N][CH]C2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 14
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 15
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 152.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 514.527 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.042
- 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
- 96.2%
- Applicability domain
- In domain
- Scaffold similarity
- 65.5%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 83.3%
- Applicability domain
- In domain
- Scaffold similarity
- 64.5%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 80.4%
- Applicability domain
- In domain
- Scaffold similarity
- 71.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 58.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.0%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 53.5%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 81.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 59.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 60.0%
- Applicability domain
- In domain
- Scaffold similarity
- 65.6%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 70.0%
- Applicability domain
- In domain
- Scaffold similarity
- 85.4%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.6%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 82.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.4%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 66.3%
- Applicability domain
- In domain
- Scaffold similarity
- 60.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 1052
P.falciparum Sensitivity
Dataset #8 · 5233