Molecule card · MolClass #23699
ZINC23312081
ZINC23312081: 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
- ZINC23312081Metabolite Likeness · compound_name
- MolClass ID
- 23699
- InChIKey
- OIXSMWJZXAFMFT-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)S(=O)(=O)N1CCC(CC1)Oc2ccc(cc2)C(=O)N3CCSCC3
- Standard InChI
- InChI=1S/C18H27N3O4S2/c1-19(2)27(23,24)21-9-7-17(8-10-21)25-16-5-3-15(4-6-16)18(22)20-11-13-26-14-12-20/h3-6,17H,7-14H2,1-2H3
- Stored Murcko scaffold
- O(c1ccc(cc1)[CH]N2CCSCC2)C3CCNCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 413.558 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.802
- 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 · ZINC23312081