Molecule card · MolClass #25001
K786-6067
K786-6067: 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
- K786-6067Compound aggregation · compound_name
- MolClass ID
- 25001
- InChIKey
- SYSPGYKZUMUXHH-UHFFFAOYSA-N
- Canonical SMILES
- CCS(=O)(=O)N1CCC(CC1)C(=O)NCc2ccco2
- Standard InChI
- InChI=1S/C13H20N2O4S/c1-2-20(17,18)15-7-5-11(6-8-15)13(16)14-10-12-4-3-9-19-12/h3-4,9,11H,2,5-8,10H2,1H3,(H,14,16)
- Stored Murcko scaffold
- o1cccc1CN[CH]C2CCNCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.128
- 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 · K786-6067