Molecule card · MolClass #24967
C224-5057
C224-5057: 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
- C224-5057Compound aggregation · compound_name
- MolClass ID
- 24967
- InChIKey
- WZVKDNXQHPSMOJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)NC(=O)c2ccc(cc2)NC(=O)CCS(=O)(=O)c3cccs3
- Standard InChI
- InChI=1S/C21H20N2O4S2/c1-15-4-8-18(9-5-15)23-21(25)16-6-10-17(11-7-16)22-19(24)12-14-29(26,27)20-3-2-13-28-20/h2-11,13H,12,14H2,1H3,(H,22,24)(H,23,25)
- Stored Murcko scaffold
- s1cccc1SCC[CH]Nc2ccc(cc2)[CH]Nc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 428.527 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.844
- 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 · C224-5057