Molecule card · MolClass #16568
3029146
3029146: 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
- 16568
- InChIKey
- AFJLFGGWZPDPFK-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)CSc3nnc(CNC(=O)c1cccs1)n3(c2cccc(C)c2)
- Standard InChI
- InChI=1S/C18H18N4O3S2/c1-12-5-3-6-13(9-12)22-15(10-19-17(24)14-7-4-8-26-14)20-21-18(22)27-11-16(23)25-2/h3-9H,10-11H2,1-2H3,(H,19,24)
- Stored Murcko scaffold
- n1nc(n(c1)-c2ccccc2)CN[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.
- 24782798#29577
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 139.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 402.493 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.243
- 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 · 3029146