Molecule card · MolClass #870
LOPAC 01110
LOPAC 01110: 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
- OuabainCompound induced Neuronal Stem Cell Differentiation · compound_name
- MolClass ID
- 870
- InChIKey
- LPMXVESGRSUGHW-UHFFFAOYSA-N
- Canonical SMILES
- [H]C25(CCC1(O)(CC(CC(O)C1(CO)C5([H])(C(O)CC3(C)(C(CCC23(O))C=4COC(=O)C=4)))OC6OC(C)C(O)C(O)C6(O)))
- Standard InChI
- InChI=1S/C29H44O12/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/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3
- Stored Murcko scaffold
- O1[CH]C=C(C1)C2CCC3C2CCC4C5CCC(OC6OCCCC6)CC5CCC34
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.
- Helveticoside#1857
- CC1OC(CC(O)C1O)OC1CCC2(C=O)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1COC(=O)C=1#155048
- O.O.O.O.O.O.O.O.CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(CCC5(O)C4CCC3(O)C2)C2COC(=O)C=2)C(O)C(O)C1O#155256
- COC1C(O)C(OC2CCC3(C=O)C4C(OC(C)=O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)OC(C)C1OC(C)=O#155531
- COC1C(O)C(C)OC(OC2CCC3(C)C4CCC5(C)C(CCC5(O)C4CCC3(O)C2)C2COC(=O)C=2)C1O#155539
- COC1CC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)OC(C)C1O#155548
- COC1C(O)C(C)OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C1O#155848
- COC1CC(OC(C)C1O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(CC32O)OC(C)=O)C2COC(=O)C=2)C1#155859
- CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O#155934
- COC1CC(OC(C)C1O)OC1CCC2(C)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1COC(=O)C=1#156248
- COC1C(O)C(C)OC(OC2CCC3(C=O)C(CCC4C3CCC3(C)C(CCC43O)C3COC(=O)C=3)C2)C1O#156385
- COC1C(O)C(C)OC(OC2CCC3(C=O)C4C(O)CC5(C)C(CCC5(O)C4CCC3(O)C2)C2COC(=O)C=2)C1O.CC(O)=O#156486
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
- 584.654 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.808
- 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
- 97.1%
- Applicability domain
- In domain
- Scaffold similarity
- 70.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 81.7%
- Applicability domain
- In domain
- Scaffold similarity
- 73.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 50.3%
- Applicability domain
- In domain
- Scaffold similarity
- 66.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.3%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 86.1%
- Applicability domain
- In domain
- Scaffold similarity
- 76.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 64.6%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.5%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 71.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 73.0%
- Applicability domain
- In domain
- Scaffold similarity
- 69.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 97.6%
- Applicability domain
- In domain
- Scaffold similarity
- 74.4%
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
- 73.2%
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
- 59.0%
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
- 75.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 901