Molecule card · MolClass #12853
1916064
1916064: 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
- 12853
- InChIKey
- OBUWEIRBRDQNDL-LICLKQGHSA-N
- Canonical SMILES
- CC(=NNC(=O)c1ccc(O)cc1)c2ccc(F)cc2
- Standard InChI
- InChI=1S/C15H13FN2O2/c1-10(11-2-6-13(16)7-3-11)17-18-15(20)12-4-8-14(19)9-5-12/h2-9,19H,1H3,(H,18,20)/b17-10+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]c2ccccc2
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.
View all molecules with this scaffold →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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.275 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.609
- 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 · 1916064