Molecule card · MolClass #25003
K786-8616
K786-8616: 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
- K786-8616Compound aggregation · compound_name
- MolClass ID
- 25003
- InChIKey
- XEVOPFSBTAEWDL-UHFFFAOYSA-N
- Canonical SMILES
- CCC(C)NC(=O)C2CCC(=O)N2(CCc1ccccc1)
- Standard InChI
- InChI=1S/C17H24N2O2/c1-3-13(2)18-17(21)15-9-10-16(20)19(15)12-11-14-7-5-4-6-8-14/h4-8,13,15H,3,9-12H2,1-2H3,(H,18,21)
- Stored Murcko scaffold
- c1ccc(cc1)CCN2[CH]CCC2
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.
- K786-8300#24868
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.385 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.214
- 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 · K786-8616