Molecule card · MolClass #857
LOPAC 00814
LOPAC 00814: 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
- (S)-(+)-CamptothecinCompound induced Neuronal Stem Cell Differentiation · compound_name
- MolClass ID
- 857
- InChIKey
- VSJKWCGYPAHWDS-UHFFFAOYSA-N
- Canonical SMILES
- CCC3(O)(C(=O)OCC=2C(=O)N4Cc1cc5ccccc5(nc1C4(=CC=23)))
- Standard InChI
- InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3
- Stored Murcko scaffold
- n1c2ccccc2cc3c1C4=CC5=C([CH]N4C3)CO[CH]C5
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.
- Camptothecine (S,+)#1532
- Topotecan#9242
- 3000451#11845
- 26725257#25881
- AZM596#92586
- CCC1(O)C(=O)OCC2C(=O)N3Cc4cc5cc(O)ccc5nc4C3=CC=21#156441
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.518
- 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
- 96.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 96.2%
- Applicability domain
- In domain
- Scaffold similarity
- 57.7%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 80.9%
- Applicability domain
- In domain
- Scaffold similarity
- 56.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 53.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 66.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.7%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 66.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 57.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 67.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.5%
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
- 45.1%
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
- 23.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 54.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 888
BetaCell Transdifferentiation
Dataset #11 · 1098997