Molecule card · MolClass #24834
C436-2335
C436-2335: 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
- C436-2335Compound aggregation · compound_name
- MolClass ID
- 24834
- InChIKey
- XKLCDTQTCWTWNH-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c4cccc3nonc34
- Standard InChI
- InChI=1S/C23H22N4O6S/c1-15-7-10-17(11-8-15)27(34(29,30)21-6-4-5-18-23(21)26-33-25-18)14-22(28)24-16-9-12-19(31-2)20(13-16)32-3/h4-13H,14H2,1-3H3,(H,24,28)
- Stored Murcko scaffold
- n1onc2c1cccc2SN(c3ccccc3)C[CH]Nc4ccccc4
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 132.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 482.511 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.665
- 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 · C436-2335