Molecule card · MolClass #24717
4476-2323
4476-2323: 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
- 4476-2323Compound aggregation · compound_name
- MolClass ID
- 24717
- InChIKey
- RXXFFXYTDCKZKD-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c2c(N)c1c(cc(nc1s2)c3ccccc3)C(F)(F)F
- Standard InChI
- InChI=1S/C16H11F3N2O2S/c1-23-15(22)13-12(20)11-9(16(17,18)19)7-10(21-14(11)24-13)8-5-3-2-4-6-8/h2-7H,20H2,1H3
- Stored Murcko scaffold
- n1c2sccc2ccc1-c3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.086
- 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 · 4476-2323