Molecule card · MolClass #16062
2063745
2063745: 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
- 16062
- InChIKey
- LBTYJLGDSNBOLE-UHFFFAOYSA-N
- Canonical SMILES
- CNC(=Nc2cc(C)nn2(c1ccccc1))c3cccs3
- Standard InChI
- InChI=1S/C16H16N4S/c1-12-11-15(18-16(17-2)14-9-6-10-21-14)20(19-12)13-7-4-3-5-8-13/h3-11H,1-2H3,(H,17,18)
- Stored Murcko scaffold
- N(=Cc1sccc1)c2ccnn2-c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.693
- 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 · 2063745