Molecule card · MolClass #24857
K679-0013
K679-0013: 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
- K679-0013Compound aggregation · compound_name
- MolClass ID
- 24857
- InChIKey
- NNXPZSDTUKTQNM-UHFFFAOYSA-N
- Canonical SMILES
- CCN3C=C(C(=O)Nc1ccc(cc1)OC)C(=O)c2ccc(C)nc23
- Standard InChI
- InChI=1S/C19H19N3O3/c1-4-22-11-16(17(23)15-10-5-12(2)20-18(15)22)19(24)21-13-6-8-14(25-3)9-7-13/h5-11H,4H2,1-3H3,(H,21,24)
- Stored Murcko scaffold
- n1cccc2[CH]C([CH]Nc3ccccc3)=CNc12
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.373 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.111
- 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 · K679-0013