Molecule card · MolClass #15788
2067152
2067152: 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
- 15788
- InChIKey
- LLRQUFHFBWFJII-UHFFFAOYSA-N
- Canonical SMILES
- CCSc4nnc(CN2C(=O)Sc1ccccc12)n4(c3ccccc3)
- Standard InChI
- InChI=1S/C18H16N4OS2/c1-2-24-17-20-19-16(22(17)13-8-4-3-5-9-13)12-21-14-10-6-7-11-15(14)25-18(21)23/h3-11H,2,12H2,1H3
- Stored Murcko scaffold
- n1nc(n(c1)-c2ccccc2)CN3[CH]Sc4ccccc43
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.
- 4244909#33914
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.479 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.326
- 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 · 2067152