Molecule card · MolClass #24871
K821-0036
K821-0036: 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
- Imported compound names
- K821-0036Compound aggregation · compound_name
- MolClass ID
- 24871
- InChIKey
- VZJDIGAJJYWUQN-UHFFFAOYSA-N
- Canonical SMILES
- CCN3C=Nc2c(c(C)c(C(=O)Nc1ccccc1)s2)C3(=O)
- Standard InChI
- InChI=1S/C16H15N3O2S/c1-3-19-9-17-15-12(16(19)21)10(2)13(22-15)14(20)18-11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H,18,20)
- Stored Murcko scaffold
- n1cnc2sc([CH]Nc3ccccc3)cc2c1
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.
- AZM843#92823
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.376 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.699
- 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.
Compound aggregation
Dataset #16 · K821-0036