Molecule card · MolClass #24582
K781-0484
K781-0484: 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
- K781-0484Compound aggregation · compound_name
- MolClass ID
- 24582
- InChIKey
- Not recorded
- Canonical SMILES
- O=C(CSC4=Nc1[nH]ncc1C(=O)N4(c3cccc2ccccc23))NCc5ccco5
- Standard InChI
- null
- Stored Murcko scaffold
- n1cc2[CH]N(C(=Nc2[nH]1)SC[CH]NCc3occc3)c4cccc5ccccc54
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 431.469 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.195
- 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 · K781-0484