Molecule card · MolClass #1196
LOPAC 00239
LOPAC 00239: 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
- TaxolCompound induced Neuronal Stem Cell Differentiation · compound_name
- MolClass ID
- 1196
- InChIKey
- RCINICONZNJXQF-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)OC5C(=O)C7(C)(C(O)CC1OCC1(OC(C)=O)C7(C(OC(=O)c2ccccc2)C6(O)(CC(OC(=O)C(O)C(NC(=O)c3ccccc3)c4ccccc4)C(C)=C5C6(C)(C))))
- Standard InChI
- InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)
- Stored Murcko scaffold
- O([CH]c1ccccc1)C2C3CC(=CC(O[CH]CC(N[CH]c4ccccc4)c5ccccc5)C3)C[CH]C6CCC7OCC7C26
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.
- Paclitaxel#1522
- 33069-62-4#9005
- 441276#9705
- 1000045#11837
- 26663012#32476
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 15
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 15
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 221.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 853.908 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.962
- 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
- 69.5%
- Applicability domain
- In domain
- Scaffold similarity
- 57.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 97.6%
- Applicability domain
- In domain
- Scaffold similarity
- 60.5%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 76.7%
- Applicability domain
- In domain
- Scaffold similarity
- 61.9%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 73.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.6%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 53.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 50.9%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.5%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 81.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.5%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 96.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 98.9%
- Applicability domain
- In domain
- Scaffold similarity
- 55.8%
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
- 42.4%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 63.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 50.5%
- Applicability domain
- In domain
- Scaffold similarity
- 56.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 1241
Toxicity Benchmark
Dataset #5 · 33069-62-4