Molecule card · MolClass #174
LOPAC 00735
LOPAC 00735: 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
- Bromoacetyl alprenolol menthaneCompound induced Neuronal Stem Cell Differentiation · compound_name
- MolClass ID
- 174
- InChIKey
- RTYBGDQNUBLFSW-UHFFFAOYSA-N
- Canonical SMILES
- C=CCc2ccccc2(OCC(O)CNC1(C)(CCCC(C1)C(C)(C)NC(=O)CBr))
- Standard InChI
- InChI=1S/C24H37BrN2O3/c1-5-9-18-10-6-7-12-21(18)30-17-20(28)16-26-24(4)13-8-11-19(14-24)23(2,3)27-22(29)15-25/h5-7,10,12,19-20,26,28H,1,8-9,11,13-17H2,2-4H3,(H,27,29)
- Stored Murcko scaffold
- O(c1ccccc1)CCCNC2CCCCC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 481.467 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.821
- 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
- 77.7%
- Applicability domain
- In domain
- Scaffold similarity
- 80.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 96.9%
- Applicability domain
- In domain
- Scaffold similarity
- 75.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 67.3%
- Applicability domain
- In domain
- Scaffold similarity
- 50.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 70.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 51.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.3%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 74.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.5%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 67.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.2%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 82.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 79.9%
- Applicability domain
- In domain
- Scaffold similarity
- 51.6%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 95.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.0%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 59.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 89.8%
- Applicability domain
- In domain
- Scaffold similarity
- 63.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 181