Molecule card · MolClass #1125
LOPAC 01296
LOPAC 01296: 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
- WIN 62,577Compound induced Neuronal Stem Cell Differentiation · compound_name
- MolClass ID
- 1125
- InChIKey
- CURMZJGVCAQSTD-UHFFFAOYSA-N
- Canonical SMILES
- [H]C67(CCC(O)(C#N)C7(C)(CCC3C6(CCC2=Cc4nc5nc1ccccc1n5(cc4(CC23(C))))))
- Standard InChI
- InChI=1S/C28H30N4O/c1-26-14-17-15-32-24-6-4-3-5-22(24)30-25(32)31-23(17)13-18(26)7-8-19-20(26)9-11-27(2)21(19)10-12-28(27,33)16-29/h3-6,13,15,19-21,33H,7-12,14H2,1-2H3
- Stored Murcko scaffold
- n1c2nc3C=C4CCC5C(CCC6CCCC65)C4Cc3cn2c7ccccc17
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.
- 11957716#9422
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 438.565 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.126
- 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
- 72.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 81.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.3%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 64.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 82.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.8%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 50.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 52.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.6%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 95.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.9%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.1%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 60.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.1%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 59.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 1167