Molecule card · MolClass #24333
1085-1055
1085-1055: 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
- 1085-1055Compound aggregation · compound_name
- MolClass ID
- 24333
- InChIKey
- FIIUHQMCJHIPLB-RIYZIHGNSA-N
- Canonical SMILES
- N#CC(=Cc1cccnc1)c2nc(cs2)c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C17H10ClN3S/c18-15-5-3-13(4-6-15)16-11-22-17(21-16)14(9-19)8-12-2-1-7-20-10-12/h1-8,10-11H/b14-8+
- Stored Murcko scaffold
- n1cccc(c1)C=Cc2nc(cs2)-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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.801 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.714
- 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 · 1085-1055