Molecule card · MolClass #23446
ZINC29628417
ZINC29628417: 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
- ZINC29628417Metabolite Likeness · compound_name
- MolClass ID
- 23446
- InChIKey
- CXBNNGKZEWKFRV-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)Cn1c(nnc1SCc2ccccc2C(F)(F)F)c3cccs3
- Standard InChI
- InChI=1S/C16H13F3N4OS2/c17-16(18,19)11-5-2-1-4-10(11)9-26-15-22-21-14(12-6-3-7-25-12)23(15)8-13(20)24/h1-7H,8-9H2,(H2,20,24)
- Stored Murcko scaffold
- n1nc([nH]c1SCc2ccccc2)-c3sccc3
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
- 127.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.429 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.144
- 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.
Metabolite Likeness
Dataset #15 · ZINC29628417