Molecule card · MolClass #23514
ZINC30604923
ZINC30604923: 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
- ZINC30604923Metabolite Likeness · compound_name
- MolClass ID
- 23514
- InChIKey
- AZSWKOTWLZFKCG-UHFFFAOYSA-N
- Canonical SMILES
- CCN2CCc3nc(NC(=O)c1ccc(CSC(F)F)o1)sc3(C2)
- Standard InChI
- InChI=1S/C15H17F2N3O2S2/c1-2-20-6-5-10-12(7-20)24-15(18-10)19-13(21)11-4-3-9(22-11)8-23-14(16)17/h3-4,14H,2,5-8H2,1H3,(H,18,19,21)
- Stored Murcko scaffold
- n1c(sc2c1CCNC2)N[CH]c3occc3
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
- 111.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.444 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.441
- 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 · ZINC30604923