Molecule card · MolClass #75
LOPAC 00670
LOPAC 00670: 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
- Sandoz 58-035Compound induced Neuronal Stem Cell Differentiation · compound_name
- MolClass ID
- 75
- InChIKey
- NBYATBIMYLFITE-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCCCCCC[Si](C)(C)CCC(=O)NC(Cc1ccc(C)cc1)c2ccccc2
- Standard InChI
- InChI=1S/C30H47NOSi/c1-5-6-7-8-9-10-11-15-23-33(3,4)24-22-30(32)31-29(28-16-13-12-14-17-28)25-27-20-18-26(2)19-21-27/h12-14,16-21,29H,5-11,15,22-25H2,1-4H3,(H,31,32)
- Stored Murcko scaffold
- c1ccc(cc1)CCc2ccccc2
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.
- Hexestrol#1416
- Levopropoxyphene napsylate#1983
- 621-95-4#3949
- 13024-49-2#5307
- 123094732#25086
- 47196040#26669
- 24812853#49284
- 24812850#49285
- 24812802#49286
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
- 17
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 465.787 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 10.194
- 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
active
- Model confidence
- 97.2%
- Applicability domain
- In domain
- Scaffold similarity
- 93.5%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 71.3%
- Applicability domain
- In domain
- Scaffold similarity
- 84.2%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 58.4%
- Applicability domain
- In domain
- Scaffold similarity
- 75.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 52.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.6%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 62.0%
- Applicability domain
- In domain
- Scaffold similarity
- 74.9%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 62.9%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 98.0%
- Applicability domain
- In domain
- Scaffold similarity
- 63.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 71.7%
- Applicability domain
- In domain
- Scaffold similarity
- 57.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 73.0%
- Applicability domain
- In domain
- Scaffold similarity
- 87.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 91.4%
- Applicability domain
- In domain
- Scaffold similarity
- 93.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 79.6%
- Applicability domain
- In domain
- Scaffold similarity
- 74.0%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 93.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.3%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 81.3%
- Applicability domain
- In domain
- Scaffold similarity
- 74.4%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 79