Molecule card · MolClass #1197
LOPAC 00610
LOPAC 00610: 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
- EtoposideCompound induced Neuronal Stem Cell Differentiation · compound_name
- MolClass ID
- 1197
- InChIKey
- XHGUFHFDJMCVEN-UHFFFAOYSA-N
- Canonical SMILES
- [H]C67(COC(C)OC7(O)(CC(O)C([H])(OC3c1cc5OCOc5(cc1C(c2cc(OC)c(O)c(c2)OC)C4([H])(C(=O)OCC34([H]))))O6))
- Standard InChI
- InChI=1S/C29H32O13/c1-12-36-10-22-29(33,42-12)8-17(30)28(40-22)41-26-15-7-19-18(38-11-39-19)6-14(15)23(24-16(26)9-37-27(24)32)13-4-20(34-2)25(31)21(5-13)35-3/h4-7,12,16-17,22-24,26,28,30-31,33H,8-11H2,1-3H3
- Stored Murcko scaffold
- O1[CH]C2C(c3ccccc3)c4cc5OCOc5cc4C(OC6OC7COCOC7CC6)C2C1
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.
- Etoposide#1415
- ETOPOSIDE#2333
- 33419-42-0#6248
- 33419-42-0#8905
- 11957527#9476
- 2080384#11792
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 160.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 588.558 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.798
- 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
- 77.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.5%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 97.6%
- Applicability domain
- In domain
- Scaffold similarity
- 54.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 59.4%
- Applicability domain
- In domain
- Scaffold similarity
- 63.4%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 69.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 53.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.2%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 77.0%
- Applicability domain
- In domain
- Scaffold similarity
- 64.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 83.0%
- Applicability domain
- In domain
- Scaffold similarity
- 70.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 56.4%
- Applicability domain
- In domain
- Scaffold similarity
- 66.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 55.7%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 79.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.8%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 61.4%
- Applicability domain
- In domain
- Scaffold similarity
- 58.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 1242