Molecule card · MolClass #24722
4554-1039
4554-1039: 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
- 4554-1039Compound aggregation · compound_name
- MolClass ID
- 24722
- InChIKey
- HBHHWNFBAHOPOK-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCN(CC1)S(=O)(=O)c2ccc(cc2)C(=O)Nc3ccc4C(=O)c5ccccc5(C(=O)c4(c3))
- Standard InChI
- InChI=1S/C27H24N2O5S/c1-17-12-14-29(15-13-17)35(33,34)20-9-6-18(7-10-20)27(32)28-19-8-11-23-24(16-19)26(31)22-5-3-2-4-21(22)25(23)30/h2-11,16-17H,12-15H2,1H3,(H,28,32)
- Stored Murcko scaffold
- S(c1ccc(cc1)[CH]Nc2ccc3cc4ccccc4cc3c2)N5CCCCC5
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 488.557 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.539
- 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 · 4554-1039