Molecule card · MolClass #4228
114838-69-6
114838-69-6: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 4228
- InChIKey
- RODDDNINLAQFRB-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)OC2C3(C)(CC3(C=O)(C(C=O)=C1CC(C)(C)CC12(O)))
- Standard InChI
- InChI=1S/C17H22O5/c1-10(20)22-13-15(4)8-16(15,9-19)12(6-18)11-5-14(2,3)7-17(11,13)21/h6,9,13,21H,5,7-8H2,1-4H3
- Stored Murcko scaffold
- C1=C2CCCC2CC3CC13
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.
- 108893-54-5#6050
- 108893-58-9#7220
- 68053-32-7#7985
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.354 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.167
- 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.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Toxicity Benchmark
Dataset #5 · 114838-69-6