Molecule card · MolClass #24855
K505-0419
K505-0419: 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
- Imported compound names
- K505-0419Compound aggregation · compound_name
- MolClass ID
- 24855
- InChIKey
- QOOILXITPHYDKB-SDQBBNPISA-N
- Canonical SMILES
- OC(=O)c1ccc(cc1)N3C(=O)c4ccccc4(N=C3(C=Cc2ccc(F)c(F)c2))
- Standard InChI
- InChI=1S/C23H14F2N2O3/c24-18-11-5-14(13-19(18)25)6-12-21-26-20-4-2-1-3-17(20)22(28)27(21)16-9-7-15(8-10-16)23(29)30/h1-13H,(H,29,30)/b12-6-
- Stored Murcko scaffold
- N=1c2ccccc2[CH]N(C1C=Cc3ccccc3)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.
- 1935720#17978
- 1946438#18040
- COc1ccc(cc1)N1C(=O)c2ccccc2N=C1C=Cc1ccccc1#152504
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.367 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.567
- 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.
Compound aggregation
Dataset #16 · K505-0419