Molecule card · MolClass #24673
3368-0046
3368-0046: 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
- 3368-0046Compound aggregation · compound_name
- MolClass ID
- 24673
- InChIKey
- AFKSUMBFJPLSIY-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCc2nc(c(C#N)cc2(C1))SC4CC(=O)N(c3ccccc3)C4(=O)
- Standard InChI
- InChI=1S/C21H19N3O2S/c1-13-7-8-17-14(9-13)10-15(12-22)20(23-17)27-18-11-19(25)24(21(18)26)16-5-3-2-4-6-16/h2-6,10,13,18H,7-9,11H2,1H3
- Stored Murcko scaffold
- n1c(SC2[CH]N([CH]C2)c3ccccc3)ccc4c1CCCC4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.461 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.725
- 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 · 3368-0046