Molecule card · MolClass #16475
1625434
1625434: 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
- MolClass ID
- 16475
- InChIKey
- YKZXNESZOSSVFG-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)N2CNc3c(C2(=O))c(cs3)c4cccs4
- Standard InChI
- InChI=1S/C17H12N2OS2/c1-11-4-6-12(7-5-11)19-10-18-16-15(17(19)20)13(9-22-16)14-3-2-8-21-14/h2-10H,1H3
- Stored Murcko scaffold
- N1=CN([CH]c2c1scc2-c3sccc3)c4ccccc4
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.
- 14726193#30739
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.423 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.46
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1625434