Molecule card · MolClass #13359
1919691
1919691: 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
- 13359
- InChIKey
- OUPLZWMTHLSEHS-UDWIEESQSA-N
- Canonical SMILES
- COc1ccc2cc(ccc2(c1))C=NNC(=O)c3ccccc3(O)
- Standard InChI
- InChI=1S/C19H16N2O3/c1-24-16-9-8-14-10-13(6-7-15(14)11-16)12-20-21-19(23)17-4-2-3-5-18(17)22/h2-12,22H,1H3,(H,21,23)/b20-12+
- Stored Murcko scaffold
- N(=Cc1ccc2ccccc2c1)N[CH]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.
- 8007-8341#24468
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.551
- 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 · 1919691