Molecule card · MolClass #23541
ZINC30822635
ZINC30822635: 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
- ZINC30822635Metabolite Likeness · compound_name
- MolClass ID
- 23541
- InChIKey
- KSOXZPVJMVXSHZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1(C))S(=O)(=O)C2(CCCC2)C(=O)NCCc3ccc(Br)s3
- Standard InChI
- InChI=1S/C20H24BrNO3S2/c1-14-5-7-17(13-15(14)2)27(24,25)20(10-3-4-11-20)19(23)22-12-9-16-6-8-18(21)26-16/h5-8,13H,3-4,9-12H2,1-2H3,(H,22,23)
- Stored Murcko scaffold
- s1cccc1CCN[CH]C2(Sc3ccccc3)CCCC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 470.446 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.547
- 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 · ZINC30822635