Molecule card · MolClass #25004
K786-9133
K786-9133: 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
- K786-9133Compound aggregation · compound_name
- MolClass ID
- 25004
- InChIKey
- BRJLKLUEBUPHID-UHFFFAOYSA-N
- Canonical SMILES
- CCCCNC(=O)C2CCC(=O)N2(Cc1ccc(C)cc1)
- Standard InChI
- InChI=1S/C17H24N2O2/c1-3-4-11-18-17(21)15-9-10-16(20)19(15)12-14-7-5-13(2)6-8-14/h5-8,15H,3-4,9-12H2,1-2H3,(H,18,21)
- Stored Murcko scaffold
- c1ccc(cc1)CN2[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.
- K786-7070#25002
- 47195658#33439
- 4250460#45483
- OC(=O)C1CN(Cc2ccccc2Cl)C(=O)C1#154848
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
- 2.602
- 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 · K786-9133