Molecule card · MolClass #24486
K939-0003
K939-0003: 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
- K939-0003Compound aggregation · compound_name
- MolClass ID
- 24486
- InChIKey
- NWARFCHBQFFBGZ-LCYFTJDESA-N
- Canonical SMILES
- COc1ccc(cc1(OC))C=C3C(=O)Nc2ccccc23
- Standard InChI
- InChI=1S/C17H15NO3/c1-20-15-8-7-11(10-16(15)21-2)9-13-12-5-3-4-6-14(12)18-17(13)19/h3-10H,1-2H3,(H,18,19)/b13-9-
- 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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.307 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.663
- 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 · K939-0003