Molecule card · MolClass #24623
1762-0060
1762-0060: 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
- 1762-0060Compound aggregation · compound_name
- MolClass ID
- 24623
- InChIKey
- ZVMBMHPCAANJEO-UHFFFAOYSA-N
- Canonical SMILES
- CCCNC(=O)c1cc2nc(cc(n2(n1))C(F)(F)F)c3cccs3
- Standard InChI
- InChI=1S/C15H13F3N4OS/c1-2-5-19-14(23)10-8-13-20-9(11-4-3-6-24-11)7-12(15(16,17)18)22(13)21-10/h3-4,6-8H,2,5H2,1H3,(H,19,23)
- Stored Murcko scaffold
- n1ccc2nc(ccn12)-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.
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.352 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.748
- 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 · 1762-0060