Molecule card · MolClass #25018
K940-0510
K940-0510: 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
- K940-0510Compound aggregation · compound_name
- MolClass ID
- 25018
- InChIKey
- NKZFZKLFBUTECZ-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)c1ccc(cc1)NC(=O)CN2CCN(CC2)S(=O)(=O)c3ccc(F)cc3
- Standard InChI
- InChI=1S/C22H29FN4O3S/c1-3-26(4-2)20-9-7-19(8-10-20)24-22(28)17-25-13-15-27(16-14-25)31(29,30)21-11-5-18(23)6-12-21/h5-12H,3-4,13-17H2,1-2H3,(H,24,28)
- Stored Murcko scaffold
- S(c1ccccc1)N2CCN(C[CH]Nc3ccccc3)CC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 448.556 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.707
- 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 · K940-0510