Molecule card · MolClass #17768
2060204
2060204: 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
- MolClass ID
- 17768
- InChIKey
- ILEDHMVFQOCEJU-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)OC3CCC12(CC3(C)(CCC2(C(C)(C)CC1(OC(C)=O))))
- Standard InChI
- InChI=1S/C19H30O4/c1-12(20)22-15-7-9-19-11-18(15,5)8-6-14(19)17(3,4)10-16(19)23-13(2)21/h14-16H,6-11H2,1-5H3
- Stored Murcko scaffold
- C1CC2CCC3CCCC3(C1)C2
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.
No other molecules currently have this stored scaffold.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.44 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.61
- 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
- 81.0%
- Applicability domain
- In domain
- Scaffold similarity
- 98.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 93.4%
- Applicability domain
- In domain
- Scaffold similarity
- 98.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 87.5%
- Applicability domain
- In domain
- Scaffold similarity
- 90.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 50.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 68.8%
- Applicability domain
- In domain
- Scaffold similarity
- 87.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 92.5%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 81.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.9%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 73.0%
- Applicability domain
- In domain
- Scaffold similarity
- 50.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 78.0%
- Applicability domain
- In domain
- Scaffold similarity
- 87.5%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 87.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 52.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.7%
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
- 31.6%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 89.8%
- Applicability domain
- In domain
- Scaffold similarity
- 92.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Auto-fluorescence Prediction
Dataset #13 · 2060204