Molecule card · MolClass #24837
C453-0208
C453-0208: 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
- C453-0208Compound aggregation · compound_name
- MolClass ID
- 24837
- InChIKey
- PNQGQBZXWZHUTR-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)c4nn(C)c3c4(cc(C(=O)NCc2ccc(C)cc2)s3)
- Standard InChI
- InChI=1S/C22H21N3O2S/c1-14-7-9-15(10-8-14)13-23-21(26)19-12-18-20(24-25(2)22(18)28-19)16-5-4-6-17(11-16)27-3/h4-12H,13H2,1-3H3,(H,23,26)
- Stored Murcko scaffold
- n1[nH]c2sc([CH]NCc3ccccc3)cc2c1-c4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.488 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.25
- 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 · C453-0208