Molecule card · MolClass #24465
8006-5314
8006-5314: 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
- 8006-5314Compound aggregation · compound_name
- MolClass ID
- 24465
- InChIKey
- PPVKFFMSPUKRKF-REZTVBANSA-N
- Canonical SMILES
- Oc3ccc(cc3(C=Nc1cccc2C(=O)NNC(=O)c12))Br
- Standard InChI
- InChI=1S/C15H10BrN3O3/c16-9-4-5-12(20)8(6-9)7-17-11-3-1-2-10-13(11)15(22)19-18-14(10)21/h1-7,20H,(H,18,21)(H,19,22)/b17-7+
- Stored Murcko scaffold
- N(=Cc1ccccc1)c2cccc3c[nH][nH]cc23
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.
- 24786923#40450
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.162 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.604
- 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 · 8006-5314