Molecule card · MolClass #24487
K939-0004
K939-0004: 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
- K939-0004Compound aggregation · compound_name
- MolClass ID
- 24487
- InChIKey
- YKQONSWBHGBDSB-XFXZXTDPSA-N
- Canonical SMILES
- O=C3Nc1ccccc1C3(=Cc2ccccn2)
- Standard InChI
- InChI=1S/C14H10N2O/c17-14-12(9-10-5-3-4-8-15-10)11-6-1-2-7-13(11)16-14/h1-9H,(H,16,17)/b12-9-
- Stored Murcko scaffold
- n1ccccc1C=C2[CH]Nc3ccccc23
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 222.243 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.938
- 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 · K939-0004