Molecule card · MolClass #13720
1913090
1913090: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 0784-0233Compound aggregation · compound_name
- MolClass ID
- 13720
- InChIKey
- XXBNGUYBWHMOGC-UHFFFAOYSA-N
- Canonical SMILES
- O=C3Nc1ccc(cc1C3(=NNc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-]))Br
- Standard InChI
- InChI=1S/C14H8BrN5O5/c15-7-1-3-10-9(5-7)13(14(21)16-10)18-17-11-4-2-8(19(22)23)6-12(11)20(24)25/h1-6,17H,(H,16,18,21)
- Stored Murcko scaffold
- N(Nc1ccccc1)=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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 139.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 406.148 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.809
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1913090
Compound aggregation
Dataset #16 · 0784-0233