Molecule card · MolClass #25040
1910-1439
1910-1439: 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
- 1910-1439Compound aggregation · compound_name
- MolClass ID
- 25040
- InChIKey
- OIQHYLQORWQHHN-REZTVBANSA-N
- Canonical SMILES
- O=C(NN=Cc1cc(cc(c1(O))Cl)Cl)c2cccc(c2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C14H9Cl2N3O4/c15-10-4-9(13(20)12(16)6-10)7-17-18-14(21)8-2-1-3-11(5-8)19(22)23/h1-7,20H,(H,18,21)/b17-7+
- 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
- 354.145 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.724
- 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 · 1910-1439