Molecule card · MolClass #24929
4577-2003
4577-2003: 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
- 4577-2003Compound aggregation · compound_name
- MolClass ID
- 24929
- InChIKey
- LGAXJPCGOZXSOB-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1(C))N(CC(=O)NCc2ccco2)S(=O)(=O)c3ccccc3
- Standard InChI
- InChI=1S/C21H22N2O4S/c1-16-8-6-12-20(17(16)2)23(28(25,26)19-10-4-3-5-11-19)15-21(24)22-14-18-9-7-13-27-18/h3-13H,14-15H2,1-2H3,(H,22,24)
- Stored Murcko scaffold
- o1cccc1CN[CH]CN(Sc2ccccc2)c3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.477 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.52
- 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 · 4577-2003