Molecule card · MolClass #13724
1914112
1914112: 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
- MolClass ID
- 13724
- InChIKey
- XJOPIKWRRWNIRV-RIYZIHGNSA-N
- Canonical SMILES
- Oc2ccccc2(C=NNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])
- Standard InChI
- InChI=1S/C13H10N4O5/c18-13-4-2-1-3-9(13)8-14-15-11-6-5-10(16(19)20)7-12(11)17(21)22/h1-8,15,18H/b14-8+
- Stored Murcko scaffold
- N(=Cc1ccccc1)Nc2ccccc2
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
- 3
- 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
- 130.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.243 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.359
- 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 · 1914112