Molecule card · MolClass #1163
LOPAC 01293
LOPAC 01293: 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
- Wortmannin from Penicillium funiculosumCompound induced Neuronal Stem Cell Differentiation · compound_name
- MolClass ID
- 1163
- InChIKey
- QDLHCMPXEPAAMD-UHFFFAOYSA-N
- Canonical SMILES
- COCC2OC(=O)c3coc4C(=O)C=1C5CCC(=O)C5(C)(CC(OC(C)=O)C=1C2(C)c34)
- Standard InChI
- InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3
- Stored Murcko scaffold
- o1cc2[CH]OCC3c2c1[CH]C4=C3CCC5[CH]CCC45
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.
- 3003565#9592
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 428.433 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.714
- 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
- 91.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 92.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.2%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 68.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 68.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 23.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 72.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.2%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.8%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.2%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 74.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 83.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.5%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 60.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.2%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.3%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 20.9%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 71.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 1206