Molecule card · MolClass #12760
1915529
1915529: 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
- 12760
- InChIKey
- QLQMQGCDUAERMZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)N2C(=O)c3cccc(c3(C2(=O)))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C15H10N2O4/c1-9-5-7-10(8-6-9)16-14(18)11-3-2-4-12(17(20)21)13(11)15(16)19/h2-8H,1H3
- Stored Murcko scaffold
- c1ccc(cc1)-n2cc3ccccc3c2
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.
- LOPAC 00693#153
- 2301106#10372
- 2054-0883#24629
- 852169#45991
- 17510135#47939
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.251 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.762
- 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 · 1915529