Molecule card · MolClass #24847
K218-1354
K218-1354: 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
- K218-1354Compound aggregation · compound_name
- MolClass ID
- 24847
- InChIKey
- LDGPMFQEVQKWNJ-UZYVYHOESA-N
- Canonical SMILES
- O=C(Nc1nccs1)C3=Cc4ccccc4(OC3(=Nc2ccccc2))
- Standard InChI
- InChI=1S/C19H13N3O2S/c23-17(22-19-20-10-11-25-19)15-12-13-6-4-5-9-16(13)24-18(15)21-14-7-2-1-3-8-14/h1-12H,(H,20,22,23)/b21-18-
- Stored Murcko scaffold
- n1ccsc1N[CH]C2=Cc3ccccc3OC2=Nc4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.893
- 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 · K218-1354