Molecule card · MolClass #15733
1134896
1134896: 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
- 15733
- InChIKey
- QUSZQSCNKKIYKJ-UHFFFAOYSA-N
- Canonical SMILES
- CCc3c(C#N)c(N)nc2c3(c(N)c(C(=O)c1cccs1)s2)
- Standard InChI
- InChI=1S/C15H12N4OS2/c1-2-7-8(6-16)14(18)19-15-10(7)11(17)13(22-15)12(20)9-4-3-5-21-9/h3-5H,2,17H2,1H3,(H2,18,19)
- Stored Murcko scaffold
- n1cccc2cc(sc12)[CH]c3sccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 162.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.415 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.723
- 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 · 1134896