Molecule card · MolClass #24648
2774-1905
2774-1905: 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
- 2774-1905Compound aggregation · compound_name
- MolClass ID
- 24648
- InChIKey
- CFEHZWXZSNIVPL-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))NC(=O)c2nn3c(cc(nc3(c2Cl))c4ccco4)C(F)(F)F
- Standard InChI
- InChI=1S/C20H14ClF3N4O4/c1-30-13-6-5-10(8-14(13)31-2)25-19(29)17-16(21)18-26-11(12-4-3-7-32-12)9-15(20(22,23)24)28(18)27-17/h3-9H,1-2H3,(H,25,29)
- Stored Murcko scaffold
- n1c(ccn2nc([CH]Nc3ccccc3)cc12)-c4occc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 466.798 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.31
- 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 · 2774-1905