Molecule card · MolClass #13242
1912669
1912669: 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
- 13242
- InChIKey
- PNPBEISDYXVPEH-YBFXNURJSA-N
- Canonical SMILES
- COc3ccc(N=Cc2c(O)ccc1ccccc12)c(c3)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C18H14N2O4/c1-24-13-7-8-16(17(10-13)20(22)23)19-11-15-14-5-3-2-4-12(14)6-9-18(15)21/h2-11,21H,1H3/b19-11+
- Stored Murcko scaffold
- N(=Cc1cccc2ccccc12)c3ccccc3
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
- 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
- 84.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.315 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.1
- 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 · 1912669