Molecule card · MolClass #1186
LOPAC 01280
LOPAC 01280: 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
- U-75302Compound induced Neuronal Stem Cell Differentiation · compound_name9928898P.falciparum Sensitivity · compound_name
- MolClass ID
- 1186
- InChIKey
- JNBOAUIJLDEICX-HOVIKNKYSA-N
- Canonical SMILES
- CCCCCC=CCC(O)C=Cc1cccc(CC(O)CCCCO)n1
- Standard InChI
- InChI=1S/C22H35NO3/c1-2-3-4-5-6-7-13-21(25)16-15-19-11-10-12-20(23-19)18-22(26)14-8-9-17-24/h6-7,10-12,15-16,21-22,24-26H,2-5,8-9,13-14,17-18H2,1H3/b7-6-,16-15+
- Stored Murcko scaffold
- n1ccccc1
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.
- LOPAC 00167#18
- LOPAC 00617#472
- LOPAC 00553#582
- LOPAC 00395#915
- LOPAC 00226#959
- Isoniazid#1578
- Betahistine mesylate#1717
- Ethionamide#1721
- Pyridoxine hydrochloride#1774
- Ricinine#1832
- Niacin#1935
- 2921-88-2#2792
- 1122-62-9#2859
- 696-54-8#2957
- 69658-91-9#2976
- 2457-47-8#3159
- 98-92-0#3270
- 5598-15-2#3439
- 141-86-6#3524
- 1822-51-1#3547
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
- 14
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.519 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.27
- 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
- 92.3%
- Applicability domain
- In domain
- Scaffold similarity
- 80.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 96.0%
- Applicability domain
- In domain
- Scaffold similarity
- 80.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 69.3%
- Applicability domain
- In domain
- Scaffold similarity
- 65.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 57.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 82.7%
- Applicability domain
- In domain
- Scaffold similarity
- 80.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 69.0%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 98.9%
- Applicability domain
- In domain
- Scaffold similarity
- 58.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 65.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 77.0%
- Applicability domain
- In domain
- Scaffold similarity
- 72.6%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 95.3%
- Applicability domain
- In domain
- Scaffold similarity
- 72.6%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 93.6%
- Applicability domain
- In domain
- Scaffold similarity
- 67.5%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 51.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.3%
- Applicability domain
- In domain
- Scaffold similarity
- 76.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 1231
P.falciparum Sensitivity
Dataset #8 · 9928898