Molecule card · MolClass #24595
0488-0094
0488-0094: 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
- 0488-0094Compound aggregation · compound_name
- MolClass ID
- 24595
- InChIKey
- FEFYJPJNZWKSKG-VKAVYKQESA-N
- Canonical SMILES
- CN3C(=O)C(=NNC(=O)c1ccccc1)c2ccccc23
- Standard InChI
- InChI=1S/C16H13N3O2/c1-19-13-10-6-5-9-12(13)14(16(19)21)17-18-15(20)11-7-3-2-4-8-11/h2-10H,1H3,(H,18,20)/b17-14-
- Stored Murcko scaffold
- [N]1[CH]C(=NN[CH]c2ccccc2)c3ccccc13
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.294 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.432
- 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 · 0488-0094