Molecule card · MolClass #24998
K786-0847
K786-0847: 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
- K786-0847Compound aggregation · compound_name
- MolClass ID
- 24998
- InChIKey
- UWJPCHPJYSIADD-UHFFFAOYSA-N
- Canonical SMILES
- CCCCNC(=O)CC(C(=O)N2CCc1ccccc12)n3ccnc3
- Standard InChI
- InChI=1S/C19H24N4O2/c1-2-3-9-21-18(24)13-17(22-12-10-20-14-22)19(25)23-11-8-15-6-4-5-7-16(15)23/h4-7,10,12,14,17H,2-3,8-9,11,13H2,1H3,(H,21,24)
- Stored Murcko scaffold
- n1ccn(c1)C[CH]N2c3ccccc3CC2
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.
- 4251936#40372
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.42 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.775
- 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 · K786-0847