Molecule card · MolClass #106
LOPAC 00697
LOPAC 00697: 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
- AndrosteroneCompound induced Neuronal Stem Cell Differentiation · compound_name
- MolClass ID
- 106
- InChIKey
- QGXBDMJGAMFCBF-UHFFFAOYSA-N
- Canonical SMILES
- [H]C24(CCC1CC(O)CCC1(C)C4([H])(CCC3(C)(C(=O)CCC23([H]))))
- Standard InChI
- InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3
- Stored Murcko scaffold
- [CH]1CCC2C1CCC3C4CCCCC4CCC23
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 00906#480
- Androsterone#1632
- Epiandrosterone#1638
- Fusidic acid sodium salt#1713
- 3-alpha-Hydroxy-5-beta-androstan-17-one#1844
- 24867471#9372
- 23695850#9385
- 3058740#11971
- 742#18141
- HMDB05886#24172
- 103511436#25247
- 57264374#32853
- [Na+].[O-]C(=O)C(CCC=C(C)C)=C1C(CC2(C)C1CC(O)C1C3(C)CCC(O)C(C)C3CCC12C)OC(C)=O#153947
- CC(=O)OC1CCC2(C)C(CCC3C4CCC(=O)C4(C)CCC32)C1#155556
- CC(=O)OC1CC2(C)C(CC(O)C3C4(C)CCC(O)C(C)C4CCC32C)C1=C(CCC=C(C)C)C(=O)O#155772
- [Na+].[O-]S(=O)(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C3CCC2=O)C1#155920
- CC12CCC(Cl)CC1CCC1C2CCC2(C)C1CCC2=O#156247
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.441 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.3
- 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
- 83.4%
- Applicability domain
- In domain
- Scaffold similarity
- 100.0%
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
toxicity reported
- Model confidence
- 52.5%
- Applicability domain
- In domain
- Scaffold similarity
- 98.8%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.4%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 72.1%
- Applicability domain
- In domain
- Scaffold similarity
- 98.8%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 100.0%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 95.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.1%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 97.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 98.0%
- 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
- 97.7%
- 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
- 80.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.7%
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
- 34.5%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 90.2%
- Applicability domain
- In domain
- Scaffold similarity
- 90.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 110