Molecule card · MolClass #13742
1915661
1915661: 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
- 13742
- InChIKey
- SPEPGDGLWZANNZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1c(cc(cc1[N+](=O)[O-])C(=O)NNc2ccccc2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C14H12N4O5/c1-9-12(17(20)21)7-10(8-13(9)18(22)23)14(19)16-15-11-5-3-2-4-6-11/h2-8,15H,1H3,(H,16,19)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]NNc2ccccc2
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.
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 127.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.269 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.112
- 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 · 1915661