Molecule card · MolClass #24709
4340-2756
4340-2756: 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
- 4340-2756Compound aggregation · compound_name
- MolClass ID
- 24709
- InChIKey
- GJWMBQNTKLZFKV-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C4C(C(=O)c2ccccc2)=C(O)C(=O)N4(c3nnc(C)s3)
- Standard InChI
- InChI=1S/C21H17N3O4S/c1-12-22-23-21(29-12)24-17(13-8-10-15(28-2)11-9-13)16(19(26)20(24)27)18(25)14-6-4-3-5-7-14/h3-11,17,26H,1-2H3
- Stored Murcko scaffold
- n1nc(sc1)N2[CH]C=C([CH]c3ccccc3)C2c4ccccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.444 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.441
- 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 · 4340-2756