Molecule card · MolClass #25028
4489-8151
4489-8151: 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
- 4489-8151Compound aggregation · compound_name
- MolClass ID
- 25028
- InChIKey
- KIFBFMQCRFFKLE-UHFFFAOYSA-N
- Canonical SMILES
- O=C3NC(=O)C(=Cc2ccc(OCc1cccc(c1)[N+](=O)[O-])c(c2)Br)C(=O)N3
- Standard InChI
- InChI=1S/C18H12BrN3O6/c19-14-8-10(7-13-16(23)20-18(25)21-17(13)24)4-5-15(14)28-9-11-2-1-3-12(6-11)22(26)27/h1-8H,9H2,(H2,20,21,23,24,25)
- Stored Murcko scaffold
- O(c1ccc(cc1)C=C2[CH]N[CH]N[CH]2)Cc3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 127.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 446.209 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.007
- 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 · 4489-8151