Molecule card · MolClass #15699
1178587
1178587: 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
- 15699
- InChIKey
- MNMSKWSDXPDXJG-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C3CC(c2cccs2)n4ncnc4(N3)
- Standard InChI
- InChI=1S/C16H16N4S/c1-11-4-6-12(7-5-11)13-9-14(15-3-2-8-21-15)20-16(19-13)17-10-18-20/h2-8,10,13-14H,9H2,1H3,(H,17,18,19)
- Stored Murcko scaffold
- n1cnn2c1NC(c3ccccc3)CC2c4sccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.643
- 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 · 1178587