Molecule card · MolClass #23735
ZINC01286815
ZINC01286815: 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
- ZINC01286815Metabolite Likeness · compound_name
- MolClass ID
- 23735
- InChIKey
- BEGMLKSFJQEXKA-UHFFFAOYSA-N
- Canonical SMILES
- O=S1(=O)(CCC(=C1)Nc2cc(ccc2Cl)Cl)
- Standard InChI
- InChI=1S/C10H9Cl2NO2S/c11-7-1-2-9(12)10(5-7)13-8-3-4-16(14,15)6-8/h1-2,5-6,13H,3-4H2
- Stored Murcko scaffold
- S1C=C(Nc2ccccc2)CC1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.156 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.764
- 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 · ZINC01286815