Molecule card · MolClass #24331
0896-4285
0896-4285: 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
- 0896-4285Compound aggregation · compound_name
- MolClass ID
- 24331
- InChIKey
- PUMOTLVCXKMSQH-BEQMOXJMSA-N
- Canonical SMILES
- Oc2ccccc2(C=NNC(=O)C(=O)NN=Cc1ccccc1(O))
- Standard InChI
- InChI=1S/C16H14N4O4/c21-13-7-3-1-5-11(13)9-17-19-15(23)16(24)20-18-10-12-6-2-4-8-14(12)22/h1-10,21-22H,(H,19,23)(H,20,24)/b17-9+,18-10+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH][CH]NN=Cc2ccccc2
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.307 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.214
- 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 · 0896-4285