Molecule card · MolClass #24385
0844-0233
0844-0233: 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
- 0844-0233Compound aggregation · compound_name
- MolClass ID
- 24385
- InChIKey
- RMHSVTCXLRMIRJ-OQLLNIDSSA-N
- Canonical SMILES
- Oc2ccccc2(C=NNC(=O)c1cccc(c1)[N+](=O)[O-])
- Standard InChI
- InChI=1S/C14H11N3O4/c18-13-7-2-1-4-11(13)9-15-16-14(19)10-5-3-6-12(8-10)17(20)21/h1-9,18H,(H,16,19)/b15-9+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]c2ccccc2
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.
View all molecules with this 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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.255 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.48
- 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 · 0844-0233