Molecule card · MolClass #24559
8009-1369
8009-1369: 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
- 8009-1369Compound aggregation · compound_name
- MolClass ID
- 24559
- InChIKey
- GDBXBZDPCHBHQK-LSDHQDQOSA-N
- Canonical SMILES
- CCCS(=O)(=O)C(=C(C(=O)c1ccc(C)cc1(C))[n+]2ccccc2)C(Cl)S(=O)(=O)CCC
- Standard InChI
- InChI=1S/C23H29ClNO5S2/c1-5-14-31(27,28)22(23(24)32(29,30)15-6-2)20(25-12-8-7-9-13-25)21(26)19-11-10-17(3)16-18(19)4/h7-13,16,23H,5-6,14-15H2,1-4H3/q+1/b22-20+
- Stored Murcko scaffold
- c1ccc(cc1)[CH][CH][n+]2ccccc2
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.
- 24806216#31240
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 499.066 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.501
- 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 · 8009-1369