Molecule card · MolClass #23825
ZINC02506410
ZINC02506410: 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
- ZINC02506410Metabolite Likeness · compound_name
- MolClass ID
- 23825
- InChIKey
- KBRILSHUUGYBEV-AFUMVMLFSA-N
- Canonical SMILES
- Cc1ccc(cc1)S(=O)(=O)NCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccccc3Cl
- Standard InChI
- InChI=1S/C23H20ClN3O5S/c1-16-6-12-19(13-7-16)33(30,31)26-15-22(28)27-25-14-17-8-10-18(11-9-17)32-23(29)20-4-2-3-5-21(20)24/h2-14,26H,15H2,1H3,(H,27,28)/b25-14+
- Stored Murcko scaffold
- N(=Cc1ccc(O[CH]c2ccccc2)cc1)N[CH]CNSc3ccccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 485.942 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.171
- 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.
Metabolite Likeness
Dataset #15 · ZINC02506410