Molecule card · MolClass #24757
8002-8478
8002-8478: 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
- 8002-8478Compound aggregation · compound_name
- MolClass ID
- 24757
- InChIKey
- YHLRSBPWCVVCJF-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSC2CC(=O)N(c1ccc(cc1)Cl)C2(=O))Nc3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C18H14Cl2N2O3S/c19-11-1-5-13(6-2-11)21-16(23)10-26-15-9-17(24)22(18(15)25)14-7-3-12(20)4-8-14/h1-8,15H,9-10H2,(H,21,23)
- Stored Murcko scaffold
- S(C[CH]Nc1ccccc1)C2[CH]N([CH]C2)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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 409.288 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.003
- 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 · 8002-8478