Molecule card · MolClass #12703
1915234
1915234: 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
- 12703
- InChIKey
- KUYYPKCSPOVWLE-UHFFFAOYSA-N
- Canonical SMILES
- COc3cc(F)nc(NC(=O)Nc1ccc2ccccc2(c1))n3
- Standard InChI
- InChI=1S/C16H13FN4O2/c1-23-14-9-13(17)19-15(20-14)21-16(22)18-12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,1H3,(H2,18,19,20,21,22)
- Stored Murcko scaffold
- n1cccnc1N[CH]Nc2ccc3ccccc3c2
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.
- 1914016#12533
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 76.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.299 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.874
- 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 · 1915234