Molecule card · MolClass #24669
3346-1216
3346-1216: 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
- 3346-1216Compound aggregation · compound_name
- MolClass ID
- 24669
- InChIKey
- GHEJPGTYALCWHR-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccccc1c3nc2ccccc2s3)c4ccc(cc4)S(=O)(=O)N5CCCCC5
- Standard InChI
- InChI=1S/C25H23N3O3S2/c29-24(18-12-14-19(15-13-18)33(30,31)28-16-6-1-7-17-28)26-21-9-3-2-8-20(21)25-27-22-10-4-5-11-23(22)32-25/h2-5,8-15H,1,6-7,16-17H2,(H,26,29)
- Stored Murcko scaffold
- n1c(sc2ccccc12)-c3ccccc3N[CH]c4ccc(SN5CCCCC5)cc4
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 477.602 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.427
- 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 · 3346-1216