Molecule card · MolClass #476
LOPAC 01309
LOPAC 01309: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
2 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- GW7647Compound induced Neuronal Stem Cell Differentiation · compound_name3392731P.falciparum Sensitivity · compound_name
- MolClass ID
- 476
- InChIKey
- PKNYXWMTHFMHKD-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C(O)=O)Sc1ccc(cc1)CCN(CCCCC2CCCCC2)C(=O)NC3CCCCC3
- Standard InChI
- InChI=1S/C29H46N2O3S/c1-29(2,27(32)33)35-26-18-16-24(17-19-26)20-22-31(28(34)30-25-14-7-4-8-15-25)21-10-9-13-23-11-5-3-6-12-23/h16-19,23,25H,3-15,20-22H2,1-2H3,(H,30,34)(H,32,33)
- Stored Murcko scaffold
- c1ccc(cc1)CCN([CH]NC2CCCCC2)CCCCC3CCCCC3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 14
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 502.754 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.904
- 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
- 53.4%
- Applicability domain
- In domain
- Scaffold similarity
- 79.1%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 95.0%
- Applicability domain
- In domain
- Scaffold similarity
- 74.2%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 70.2%
- Applicability domain
- In domain
- Scaffold similarity
- 59.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 51.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 87.6%
- Applicability domain
- In domain
- Scaffold similarity
- 59.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.0%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 90.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 75.0%
- Applicability domain
- In domain
- Scaffold similarity
- 63.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 95.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 96.9%
- Applicability domain
- In domain
- Scaffold similarity
- 63.6%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 98.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.3%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 57.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 89.0%
- Applicability domain
- In domain
- Scaffold similarity
- 70.5%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 492
P.falciparum Sensitivity
Dataset #8 · 3392731