Molecule card · MolClass #16758
1129726
1129726: 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
- 16758
- InChIKey
- ANZAMLXLPQKXOK-UHFFFAOYSA-N
- Canonical SMILES
- NNC(=O)CSc3nc1ccccc1n3(Cc2ccccc2)
- Standard InChI
- InChI=1S/C16H16N4OS/c17-19-15(21)11-22-16-18-13-8-4-5-9-14(13)20(16)10-12-6-2-1-3-7-12/h1-9H,10-11,17H2,(H,19,21)
- Stored Murcko scaffold
- n1cn(c2ccccc12)Cc3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.285
- 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 · 1129726