Molecule card · MolClass #23883
ZINC12420573
ZINC12420573: 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
- ZINC12420573Metabolite Likeness · compound_name
- MolClass ID
- 23883
- InChIKey
- YKXTZXIZQAIZQD-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1S(=O)(=O)N(C)C2CCCCC2)C(C)(C)C
- Standard InChI
- InChI=1S/C18H29NO3S/c1-18(2,3)14-11-12-16(22-5)17(13-14)23(20,21)19(4)15-9-7-6-8-10-15/h11-13,15H,6-10H2,1-5H3
- Stored Murcko scaffold
- S(NC1CCCCC1)c2ccccc2
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.
- 80-30-8#4556
- ZINC04108976#23728
- 24782783#49786
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.495 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.67
- 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 · ZINC12420573