Molecule card · MolClass #7220
108893-58-9
108893-58-9: 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
- 7220
- InChIKey
- YOHHEVRXKIVTMR-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC2=C(C=O)C3(C=O)(CC3(C)(C(O)C2(O)(C1))))
- Standard InChI
- InChI=1S/C15H20O4/c1-12(2)4-9-10(5-16)14(8-17)7-13(14,3)11(18)15(9,19)6-12/h5,8,11,18-19H,4,6-7H2,1-3H3
- 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.
- 114838-69-6#4228
- 108893-54-5#6050
- 68053-32-7#7985
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.317 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.856
- 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 · 108893-58-9