Molecule card · MolClass #24867
K786-7073
K786-7073: 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
- K786-7073Compound aggregation · compound_name
- MolClass ID
- 24867
- InChIKey
- BUZKLXRJIBYPMQ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)CN2CC(CC2(=O))C(=O)NCCc3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C21H23ClN2O3/c1-27-19-8-4-16(5-9-19)13-24-14-17(12-20(24)25)21(26)23-11-10-15-2-6-18(22)7-3-15/h2-9,17H,10-14H2,1H3,(H,23,26)
- Stored Murcko scaffold
- c1ccc(cc1)CN2[CH]CC([CH]NCCc3ccccc3)C2
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 386.873 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.787
- 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 · K786-7073