Molecule card · MolClass #12966
1915183
1915183: 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
- 12966
- InChIKey
- KUAMJGYCUBQAQE-UHFFFAOYSA-N
- Canonical SMILES
- O=C2OC(=NC2(=Cc1cccc(c1(O))[N+](=O)[O-]))c3ccccc3
- Standard InChI
- InChI=1S/C16H10N2O5/c19-14-11(7-4-8-13(14)18(21)22)9-12-16(20)23-15(17-12)10-5-2-1-3-6-10/h1-9,19H
- Stored Murcko scaffold
- N=1C([CH]OC1c2ccccc2)=Cc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.262 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.046
- 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 · 1915183