Molecule card · MolClass #13021
1917522
1917522: 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
- 13021
- InChIKey
- ITRAGDODVWDDEE-RMKNXTFCSA-N
- Canonical SMILES
- COc2ccc(C(=O)C=Cc1cccc(c1)[N+](=O)[O-])c(c2)OC
- Standard InChI
- InChI=1S/C17H15NO5/c1-22-14-7-8-15(17(11-14)23-2)16(19)9-6-12-4-3-5-13(10-12)18(20)21/h3-11H,1-2H3/b9-6+
- Stored Murcko scaffold
- c1ccc(cc1)[CH]C=Cc2ccccc2
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 00434#618
- 2',beta-DIHYDROXYCHALCONE#2065
- FLAVOKAWAIN B#2078
- 4'-METHOXYCHALCONE#2082
- 4'-HYDROXYCHALCONE#2102
- ISOLIQUIRITIGENIN#2206
- 19337-19-0#2833
- 2403-27-2#3418
- 399-10-0#3447
- 102059-18-7#7592
- 20426-12-4#7665
- 1608-51-1#7748
- 399-10-0#7767
- 2403-27-2#7787
- 1774-66-9#7870
- 2657-25-2#7875
- 1030-27-9#8056
- 614-47-1#8144
- 959-23-9#8280
- 1152-48-3#8359
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.305 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.434
- 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 · 1917522