Molecule card · MolClass #2385
SERICETIN DIACETATE
SERICETIN DIACETATE: 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
- SERICETIN DIACETATECompound accumulation in C. elegans · compound_name
- MolClass ID
- 2385
- InChIKey
- IIKLIRVROMFZGV-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)=CCc2c1OC(C)(C)C=Cc1c(OC(C)=O)c3C(=O)C(OC(C)=O)=C(Oc23)c4ccccc4
- Standard InChI
- InChI=1S/C29H28O7/c1-16(2)12-13-20-25-21(14-15-29(5,6)36-25)26(33-17(3)30)22-23(32)28(34-18(4)31)24(35-27(20)22)19-10-8-7-9-11-19/h7-12,14-15H,13H2,1-6H3
- Stored Murcko scaffold
- O1C(=C[CH]c2cc3C=CCOc3cc12)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.
- 3198649#16526
- 46501288#27276
- CC(C)=CCc1c2c(c(O)c3c(=O)c(O)c(-c4ccccc4)oc13)C=CC(C)(C)O2#155605
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 488.53 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.036
- 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
- 63.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 95.0%
- Applicability domain
- In domain
- Scaffold similarity
- 73.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 70.4%
- Applicability domain
- In domain
- Scaffold similarity
- 50.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 78.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 75.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 69.6%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.9%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 68.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.0%
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
- 55.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 51.2%
- Applicability domain
- In domain
- Scaffold similarity
- 55.3%
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
- 65.2%
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
- 29.1%
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
- 49.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound accumulation in C. elegans
Dataset #4 · 19.9357618895957
BetaCell Transdifferentiation
Dataset #11 · 3173879