Molecule card · MolClass #24958
C125-0424
C125-0424: 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
- C125-0424Compound aggregation · compound_name
- MolClass ID
- 24958
- InChIKey
- WPEXYNBOUXZLGO-UHFFFAOYSA-N
- Canonical SMILES
- COc3cc4C(=O)N(C)C(c1cccnc1)C(C(=O)Nc2ccc(F)cc2)c4(cc3(OC))
- Standard InChI
- InChI=1S/C24H22FN3O4/c1-28-22(14-5-4-10-26-13-14)21(23(29)27-16-8-6-15(25)7-9-16)17-11-19(31-2)20(32-3)12-18(17)24(28)30/h4-13,21-22H,1-3H3,(H,27,29)
- Stored Murcko scaffold
- n1cccc(c1)C2[N][CH]c3ccccc3C2[CH]Nc4ccccc4
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.
No other molecules currently have this stored scaffold.
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 435.448 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.217
- 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 · C125-0424