Molecule card · MolClass #24740
5551-0054
5551-0054: 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
- 5551-0054Compound aggregation · compound_name
- MolClass ID
- 24740
- InChIKey
- AZQFWKDIIKVBDM-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc(cc1)OCC(=O)Nc2ccc(cc2)S(=O)(=O)Nc3nc(C)cc(C)n3
- Standard InChI
- InChI=1S/C22H24N4O4S/c1-4-17-5-9-19(10-6-17)30-14-21(27)25-18-7-11-20(12-8-18)31(28,29)26-22-23-15(2)13-16(3)24-22/h5-13H,4,14H2,1-3H3,(H,25,27)(H,23,24,26)
- Stored Murcko scaffold
- n1cccnc1NSc2ccc(cc2)N[CH]COc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 440.517 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.334
- 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 · 5551-0054