Molecule card · MolClass #558
LOPAC 00963
LOPAC 00963: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
3 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- L-165,041Compound induced Neuronal Stem Cell Differentiation · compound_nameL-165,041Compound accumulation in C. elegans · compound_name6603901P.falciparum Sensitivity · compound_name
- MolClass ID
- 558
- InChIKey
- HBBVCKCCQCQCTJ-UHFFFAOYSA-N
- Canonical SMILES
- CCCc2c(O)c(ccc2(OCCCOc1ccc(cc1)OCC(O)=O))C(C)=O
- Standard InChI
- InChI=1S/C22H26O7/c1-3-5-19-20(11-10-18(15(2)23)22(19)26)28-13-4-12-27-16-6-8-17(9-7-16)29-14-21(24)25/h6-11,26H,3-5,12-14H2,1-2H3,(H,24,25)
- Stored Murcko scaffold
- O(c1ccccc1)CCCOc2ccccc2
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.
- 4786#23114
- 17432882#50759
- 17412090#51009
- [O-][N+](=O)c1ccc(OCCCOc2ccc(cc2)[N+]([O-])=O)cc1#154717
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 402.438 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.478
- 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
- 89.0%
- Applicability domain
- In domain
- Scaffold similarity
- 63.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 89.3%
- Applicability domain
- In domain
- Scaffold similarity
- 54.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 67.3%
- Applicability domain
- In domain
- Scaffold similarity
- 50.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 68.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.3%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 81.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.8%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 84.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.7%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 86.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 76.0%
- Applicability domain
- In domain
- Scaffold similarity
- 71.5%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 90.6%
- Applicability domain
- In domain
- Scaffold similarity
- 71.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.3%
- Applicability domain
- In domain
- Scaffold similarity
- 60.5%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.5%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 84.5%
- Applicability domain
- In domain
- Scaffold similarity
- 51.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 578
Compound accumulation in C. elegans
Dataset #4 · -8.46906966578502
P.falciparum Sensitivity
Dataset #8 · 6603901