Molecule card · MolClass #24878
K891-0180
K891-0180: 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
- K891-0180Compound aggregation · compound_name
- MolClass ID
- 24878
- InChIKey
- KXEGEXYCCLDULX-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)c4c(N)c3c(nc1CCCCc1c3(c2ccco2))s4
- Standard InChI
- InChI=1S/C16H15N3O2S/c17-13-12-11(10-6-3-7-21-10)8-4-1-2-5-9(8)19-16(12)22-14(13)15(18)20/h3,6-7H,1-2,4-5,17H2,(H2,18,20)
- Stored Murcko scaffold
- n1c2sccc2c(-c3occc3)c4c1CCCC4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.376 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.641
- 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 · K891-0180