Molecule card · MolClass #24856
K647-0156
K647-0156: 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
- K647-0156Compound aggregation · compound_name
- MolClass ID
- 24856
- InChIKey
- HVDRONMCEJALNV-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)Nc3nc(NCCC2=CCCCC2)nc(n3)N4CCOCC4
- Standard InChI
- InChI=1S/C22H30N6O/c1-17-6-5-9-19(16-17)24-21-25-20(23-11-10-18-7-3-2-4-8-18)26-22(27-21)28-12-14-29-15-13-28/h5-7,9,16H,2-4,8,10-15H2,1H3,(H2,23,24,25,26,27)
- Stored Murcko scaffold
- n1c(nc(nc1NCCC2=CCCCC2)N3CCOCC3)Nc4ccccc4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.514 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.465
- 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 · K647-0156