Molecule card · MolClass #13261
1918883
1918883: 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
- 13261
- InChIKey
- IKUOVUVJCTWMGA-WPWMEQJKSA-N
- Canonical SMILES
- O=C(NN=Cc1ccc(o1)c2cccc(c2)Cl)C(O)(c3ccccc3)c4ccccc4
- Standard InChI
- InChI=1S/C25H19ClN2O3/c26-21-13-7-8-18(16-21)23-15-14-22(31-23)17-27-28-24(29)25(30,19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-17,30H,(H,28,29)/b27-17+
- Stored Murcko scaffold
- N(=Cc1oc(cc1)-c2ccccc2)N[CH]C(c3ccccc3)c4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 430.884 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.649
- 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 · 1918883