Molecule card · MolClass #659
LOPAC 00522
LOPAC 00522: 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
- MetergolineCompound induced Neuronal Stem Cell Differentiation · compound_name
- MolClass ID
- 659
- InChIKey
- WZHJKEUHNJHDLS-UHFFFAOYSA-N
- Canonical SMILES
- [H]C4(CNC(=O)OCc1ccccc1)(CN(C)C5([H])(Cc2cn(C)c3cccc(c23)C5([H])(C4)))
- Standard InChI
- InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)
- Stored Murcko scaffold
- O([CH]NCC1CNC2Cc3c[nH]c4cccc(c43)C2C1)Cc5ccccc5
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.
- Metergoline#1658
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 403.518 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.103
- 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
- 72.9%
- Applicability domain
- In domain
- Scaffold similarity
- 61.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 92.5%
- Applicability domain
- In domain
- Scaffold similarity
- 68.2%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.3%
- Applicability domain
- In domain
- Scaffold similarity
- 58.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 50.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 95.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.2%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 52.3%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 98.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.5%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 61.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 72.0%
- Applicability domain
- In domain
- Scaffold similarity
- 64.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 56.1%
- Applicability domain
- In domain
- Scaffold similarity
- 67.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.4%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 79.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.4%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 58.6%
- 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 · 686