Molecule card · MolClass #15478
1145802
1145802: 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
- 15478
- InChIKey
- KIUHXTNKJPHPJU-UHFFFAOYSA-N
- Canonical SMILES
- CCc1cc(c(O)cc1(OC))c3nc(N)ncc3(c2cscn2)
- Standard InChI
- InChI=1S/C16H16N4O2S/c1-3-9-4-10(13(21)5-14(9)22-2)15-11(6-18-16(17)20-15)12-7-23-8-19-12/h4-8,21H,3H2,1-2H3,(H2,17,18,20)
- Stored Murcko scaffold
- n1cnc(-c2ccccc2)c(c1)-c3ncsc3
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
- 2
- 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
- 122.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.951
- 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 · 1145802