Molecule card · MolClass #24960
C137-1046
C137-1046: 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
- C137-1046Compound aggregation · compound_name
- MolClass ID
- 24960
- InChIKey
- OELJCAVYYKFWOY-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCCNS(=O)(=O)c1cccs1)NCCc2ccccc2
- Standard InChI
- InChI=1S/C16H20N2O3S2/c19-15(17-12-10-14-6-2-1-3-7-14)8-4-11-18-23(20,21)16-9-5-13-22-16/h1-3,5-7,9,13,18H,4,8,10-12H2,(H,17,19)
- Stored Murcko scaffold
- s1cccc1SNCCC[CH]NCCc2ccccc2
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
- 5
- 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
- 111.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.474 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.489
- 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.
Compound aggregation
Dataset #16 · C137-1046