Molecule card · MolClass #25002
K786-7070
K786-7070: 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
- K786-7070Compound aggregation · compound_name
- MolClass ID
- 25002
- InChIKey
- INESHQRMQNXCLI-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)CN2CC(CC2(=O))C(=O)NCCC(C)C
- Standard InChI
- InChI=1S/C18H26N2O3/c1-13(2)8-9-19-18(22)15-10-17(21)20(12-15)11-14-4-6-16(23-3)7-5-14/h4-7,13,15H,8-12H2,1-3H3,(H,19,22)
- 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.
- K786-9133#25004
- 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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.411 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.155
- 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 · K786-7070