Molecule card · MolClass #25007
K786-9819
K786-9819: 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
- K786-9819Compound aggregation · compound_name
- MolClass ID
- 25007
- InChIKey
- BUPLYGVYBYQLMQ-UHFFFAOYSA-N
- Canonical SMILES
- CCC(C)N1CC(CC1(=O))C(=O)NC2CCCCC2
- Standard InChI
- InChI=1S/C15H26N2O2/c1-3-11(2)17-10-12(9-14(17)18)15(19)16-13-7-5-4-6-8-13/h11-13H,3-10H2,1-2H3,(H,16,19)
- Stored Murcko scaffold
- [N]1[CH]CC([CH]NC2CCCCC2)C1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.741
- 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 · K786-9819