Molecule card · MolClass #15155
3024088
3024088: 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
- 15155
- InChIKey
- SQWIQKXKQHCUOP-UHFFFAOYSA-N
- Canonical SMILES
- NC(=N)SCC2CN=C(N1CCCC1)S2
- Standard InChI
- InChI=1S/C9H16N4S2/c10-8(11)14-6-7-5-12-9(15-7)13-3-1-2-4-13/h7H,1-6H2,(H3,10,11)
- Stored Murcko scaffold
- N1=C(SCC1)N2CCCC2
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 244.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.64
- 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 · 3024088