Molecule card · MolClass #227
LOPAC 00764
LOPAC 00764: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
1 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- Cortisone 21-acetateCompound induced Neuronal Stem Cell Differentiation · compound_name
- MolClass ID
- 227
- InChIKey
- ITRJWOMZKQRYTA-UHFFFAOYSA-N
- Canonical SMILES
- [H]C34(CCC(O)(C(=O)COC(C)=O)C4(C)(CC(=O)C2([H])(C3([H])(CCC1=CC(=O)CCC12(C)))))
- Standard InChI
- InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3
- Stored Murcko scaffold
- C=1[CH]CCC2C1CCC3C2[CH]CC4CCCC43
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 00761#198
- Cortisone#1357
- Fludrocortisone acetate#1610
- CORTISONE ACETATE#2213
- 5745#9706
- 124976354#25075
- CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(=O)CC21C#155338
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 402.482 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.451
- 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
- 93.1%
- Applicability domain
- In domain
- Scaffold similarity
- 99.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 89.4%
- Applicability domain
- In domain
- Scaffold similarity
- 100.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 68.1%
- Applicability domain
- In domain
- Scaffold similarity
- 100.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.3%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 75.4%
- Applicability domain
- In domain
- Scaffold similarity
- 100.0%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 98.8%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 81.6%
- Applicability domain
- In domain
- Scaffold similarity
- 56.5%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 85.0%
- Applicability domain
- In domain
- Scaffold similarity
- 67.3%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 96.0%
- Applicability domain
- In domain
- Scaffold similarity
- 100.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 85.5%
- Applicability domain
- In domain
- Scaffold similarity
- 100.0%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 92.4%
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
- In domain
- Scaffold similarity
- 55.4%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 89.8%
- Applicability domain
- In domain
- Scaffold similarity
- 98.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 237