Molecule card · MolClass #24653
3141-0223
3141-0223: 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
- Imported compound names
- 3141-0223Compound aggregation · compound_name
- MolClass ID
- 24653
- InChIKey
- QVFPDSCSUILPAI-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)OC(=O)C2C(=O)CC(C)(O)C(C(=O)OC(C)(C)C)C2(c1ccccc1)
- Standard InChI
- InChI=1S/C23H32O6/c1-21(2,3)28-19(25)17-15(24)13-23(7,27)18(20(26)29-22(4,5)6)16(17)14-11-9-8-10-12-14/h8-12,16-18,27H,13H2,1-7H3
- Stored Murcko scaffold
- c1ccc(cc1)C2C[CH]CCC2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.497 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.361
- 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.
Compound aggregation
Dataset #16 · 3141-0223