Molecule card · MolClass #595
LOPAC 00999
LOPAC 00999: 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
- KarakolineCompound induced Neuronal Stem Cell Differentiation · compound_name
- MolClass ID
- 595
- InChIKey
- HKQZUYOVMYOFIT-UHFFFAOYSA-N
- Canonical SMILES
- CCN5CC3(C)(CCC(O)C46(C1CC2C(O)C1C(O)(CC2(OC))C(CC34)C56))
- Standard InChI
- InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3
- Stored Murcko scaffold
- N1CC2CCCC34C1C(CC23)C5CCC6CC5C4C6
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 73.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.518 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.869
- 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
- 90.7%
- Applicability domain
- In domain
- Scaffold similarity
- 90.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 87.9%
- Applicability domain
- In domain
- Scaffold similarity
- 99.5%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 78.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 75.4%
- Applicability domain
- In domain
- Scaffold similarity
- 80.2%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 72.5%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 95.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.1%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 58.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 88.0%
- Applicability domain
- In domain
- Scaffold similarity
- 68.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 86.5%
- Applicability domain
- In domain
- Scaffold similarity
- 83.2%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 61.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.5%
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
- 33.9%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 58.2%
- Applicability domain
- In domain
- Scaffold similarity
- 70.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 618