Molecule card · MolClass #24647
2743-1100
2743-1100: 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
- 2743-1100Compound aggregation · compound_name
- MolClass ID
- 24647
- InChIKey
- TWQUPFJDEWSWDO-FVDSYPCUSA-N
- Canonical SMILES
- OC(=O)c1ccc(cc1)NC(=O)C4CC(=O)N(Cc2ccccc2)C(=Nc3ccc(cc3)Cl)S4
- Standard InChI
- InChI=1S/C25H20ClN3O4S/c26-18-8-12-20(13-9-18)28-25-29(15-16-4-2-1-3-5-16)22(30)14-21(34-25)23(31)27-19-10-6-17(7-11-19)24(32)33/h1-13,21H,14-15H2,(H,27,31)(H,32,33)/b28-25-
- Stored Murcko scaffold
- N(c1ccccc1)=C2SC([CH]Nc3ccccc3)C[CH]N2Cc4ccccc4
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 493.964 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.806
- 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 · 2743-1100