Molecule card · MolClass #23757
ZINC03698163
ZINC03698163: 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
- ZINC03698163Metabolite Likeness · compound_name
- MolClass ID
- 23757
- InChIKey
- YPVWXKLEMBOEAK-UHFFFAOYSA-N
- Canonical SMILES
- NC(N3N=C(c1ccccc1(F))C=2CCCCNC=23)=S
- Standard InChI
- InChI=1S/C14H15FN4S/c15-11-7-2-1-5-9(11)12-10-6-3-4-8-17-13(10)19(18-12)14(16)20/h1-2,5,7,17H,3-4,6,8H2,(H2,16,20)
- Stored Murcko scaffold
- [N]1N=C(c2ccccc2)C3=C1NCCCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.361 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.072
- 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 · ZINC03698163