Molecule card · MolClass #12850
1916030
1916030: 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
- 12850
- InChIKey
- VWZSEAIYPTVCKO-LZYBPNLTSA-N
- Canonical SMILES
- COc2ccc3nc(N=Cc1cc(ccc1(O))[N+](=O)[O-])oc3(c2)
- Standard InChI
- InChI=1S/C15H11N3O5/c1-22-11-3-4-12-14(7-11)23-15(17-12)16-8-9-6-10(18(20)21)2-5-13(9)19/h2-8,19H,1H3/b16-8+
- Stored Murcko scaffold
- N(=Cc1ccccc1)c2nc3ccccc3o2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.266 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.781
- 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 · 1916030