Molecule card · MolClass #24621
1731-0964
1731-0964: 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
- 1731-0964Compound aggregation · compound_name
- MolClass ID
- 24621
- InChIKey
- KWKQZVKXESIMLS-UHFFFAOYSA-N
- Canonical SMILES
- FC(F)(F)C(Oc2nc(Nc1ccc(cc1)Cl)nc(n2)N3CCOCC3)C(F)(F)F
- Standard InChI
- InChI=1S/C16H14ClF6N5O2/c17-9-1-3-10(4-2-9)24-12-25-13(28-5-7-29-8-6-28)27-14(26-12)30-11(15(18,19)20)16(21,22)23/h1-4,11H,5-8H2,(H,24,25,26,27)
- Stored Murcko scaffold
- n1cnc(nc1Nc2ccccc2)N3CCOCC3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 457.759 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.648
- 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 · 1731-0964