Molecule card · MolClass #24494
K939-0050
K939-0050: 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
- K939-0050Compound aggregation · compound_name
- MolClass ID
- 24494
- InChIKey
- SMNHRBNIYSORCH-UVTDQMKNSA-N
- Canonical SMILES
- Cc2ccc3NC(=O)C(=Cc1ccccc1)c3(c2)
- Standard InChI
- InChI=1S/C16H13NO/c1-11-7-8-15-13(9-11)14(16(18)17-15)10-12-5-3-2-4-6-12/h2-10H,1H3,(H,17,18)/b14-10-
- Stored Murcko scaffold
- c1ccc(cc1)C=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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 29.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 235.281 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.538
- 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 · K939-0050