Molecule card · MolClass #24401
4356-1378
4356-1378: 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
- 4356-1378Compound aggregation · compound_name
- MolClass ID
- 24401
- InChIKey
- YBMJMNSLRMPCKO-YPKPFQOOSA-N
- Canonical SMILES
- O=C2Nc1ccccc1C2=C4C(=O)N=C(Nc3ccc(cc3)Cl)S4
- Standard InChI
- InChI=1S/C17H10ClN3O2S/c18-9-5-7-10(8-6-9)19-17-21-16(23)14(24-17)13-11-3-1-2-4-12(11)20-15(13)22/h1-8H,(H,20,22)(H,19,21,23)/b14-13-
- Stored Murcko scaffold
- N=1[CH]C(SC1Nc2ccccc2)=C3[CH]Nc4ccccc43
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.8 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.233
- 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 · 4356-1378