Molecule card · MolClass #2101
SCANDENIN DIACETATE
SCANDENIN DIACETATE: 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
- SCANDENIN DIACETATECompound accumulation in C. elegans · compound_name
- MolClass ID
- 2101
- InChIKey
- RZTVXRKIYFLETR-UHFFFAOYSA-N
- Canonical SMILES
- COc3c(CC=C(C)C)c1OC(C)(C)C=Cc1c4OC(=O)C(c2ccc(cc2)OC(C)=O)=C(OC(C)=O)c34
- Standard InChI
- InChI=1S/C30H30O8/c1-16(2)8-13-21-25-22(14-15-30(5,6)38-25)27-24(26(21)34-7)28(36-18(4)32)23(29(33)37-27)19-9-11-20(12-10-19)35-17(3)31/h8-12,14-15H,13H2,1-7H3
- Stored Murcko scaffold
- O1[CH]C(=Cc2ccc3OCC=Cc3c12)c4ccccc4
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.
- SCANDENIN#2179
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 518.556 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.951
- 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
active
- Model confidence
- 79.1%
- Applicability domain
- In domain
- Scaffold similarity
- 72.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 75.3%
- Applicability domain
- In domain
- Scaffold similarity
- 70.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 67.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 74.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 72.2%
- Applicability domain
- In domain
- Scaffold similarity
- 51.4%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 72.2%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.5%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 67.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.2%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 76.0%
- Applicability domain
- In domain
- Scaffold similarity
- 55.5%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 70.6%
- Applicability domain
- In domain
- Scaffold similarity
- 58.3%
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
- 81.3%
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
- 35.8%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 64.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.4%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound accumulation in C. elegans
Dataset #4 · 6.6299251762621