Molecule card · MolClass #309
LOPAC 00818
LOPAC 00818: 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
- DihydroouabainCompound induced Neuronal Stem Cell Differentiation · compound_name
- MolClass ID
- 309
- InChIKey
- ZTFGOPUOTATSAL-UHFFFAOYSA-N
- Canonical SMILES
- [H]C24(C(O)CC5(C)(C(CCC5(O)(C4(CCC1(O)(CC(CC(O)C12(CO))OC3OC(C)C(O)C(O)C3(O)))))C6COC(=O)C6))
- Standard InChI
- InChI=1S/C29H46O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h13-19,21-25,30-32,34-38H,3-12H2,1-2H3
- Stored Murcko scaffold
- O1[CH]CC(C1)C2CCC3C2CCC4C5CCC(OC6OCCCC6)CC5CCC43
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 12
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 8
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 206.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 586.669 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.342
- 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
- 87.4%
- Applicability domain
- In domain
- Scaffold similarity
- 84.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 81.7%
- Applicability domain
- In domain
- Scaffold similarity
- 88.7%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 52.6%
- Applicability domain
- In domain
- Scaffold similarity
- 73.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 79.5%
- Applicability domain
- In domain
- Scaffold similarity
- 72.4%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 71.0%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 95.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.1%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 69.0%
- Applicability domain
- In domain
- Scaffold similarity
- 53.0%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 70.0%
- Applicability domain
- In domain
- Scaffold similarity
- 72.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 88.1%
- Applicability domain
- In domain
- Scaffold similarity
- 79.9%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.8%
- Applicability domain
- In domain
- Scaffold similarity
- 60.1%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 61.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 75.0%
- Applicability domain
- In domain
- Scaffold similarity
- 71.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 321