Molecule card · MolClass #24851
K243-0007
K243-0007: 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
- K243-0007Compound aggregation · compound_name
- MolClass ID
- 24851
- InChIKey
- ITFFGPUMUXLLKT-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c4nnc2n4(N=C(CS2)c3ccc(cc3)Cl)
- Standard InChI
- InChI=1S/C17H13ClN4OS/c1-23-14-8-4-12(5-9-14)16-19-20-17-22(16)21-15(10-24-17)11-2-6-13(18)7-3-11/h2-9H,10H2,1H3
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n3N=C(c4ccccc4)CSc13
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
- 77.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.831 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.519
- 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 · K243-0007