Molecule card · MolClass #25005
K786-9281
K786-9281: 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
- K786-9281Compound aggregation · compound_name
- MolClass ID
- 25005
- InChIKey
- SOYAKNVHIRRFKD-UHFFFAOYSA-N
- Canonical SMILES
- CCN1CCN(CC1)C(=O)C2CC(=O)N(C2)c3ccc(F)c(c3)Cl
- Standard InChI
- InChI=1S/C17H21ClFN3O2/c1-2-20-5-7-21(8-6-20)17(24)12-9-16(23)22(11-12)13-3-4-15(19)14(18)10-13/h3-4,10,12H,2,5-9,11H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]CC([CH]N3CCNCC3)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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.82 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.229
- 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 · K786-9281