Molecule card · MolClass #24927
4483-1509
4483-1509: 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
- 4483-1509Compound aggregation · compound_name
- MolClass ID
- 24927
- InChIKey
- CPXQAYGTKQBKRT-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COC(=O)c1ccc(cc1)N3C(=O)C4C2CCC(C2)C4(C3(=O)))c5ccccc5
- Standard InChI
- InChI=1S/C24H21NO5/c26-19(14-4-2-1-3-5-14)13-30-24(29)15-8-10-18(11-9-15)25-22(27)20-16-6-7-17(12-16)21(20)23(25)28/h1-5,8-11,16-17,20-21H,6-7,12-13H2
- Stored Murcko scaffold
- O([CH]c1ccc(cc1)N2[CH]C3C([CH]2)C4CCC3C4)C[CH]c5ccccc5
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 403.428 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.526
- 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 · 4483-1509