Molecule card · MolClass #23550
ZINC08594603
ZINC08594603: 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
- ZINC08594603Metabolite Likeness · compound_name
- MolClass ID
- 23550
- InChIKey
- ANWYXIHRAKOJLX-SFHVURJKSA-N
- Canonical SMILES
- Cc1nnc(c2nn(c(C)c12)c3ccccc3)N4CCCC(C4)C(=O)Nc5ccccc5C(F)(F)F
- Standard InChI
- InChI=1S/C26H25F3N6O/c1-16-22-17(2)35(19-10-4-3-5-11-19)33-23(22)24(32-31-16)34-14-8-9-18(15-34)25(36)30-21-13-7-6-12-20(21)26(27,28)29/h3-7,10-13,18H,8-9,14-15H2,1-2H3,(H,30,36)/t18-/m0/s1
- Stored Murcko scaffold
- n1nc(c2nn(cc2c1)-c3ccccc3)N4CCCC([CH]Nc5ccccc5)C4
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 494.512 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.554
- 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.
Metabolite Likeness
Dataset #15 · ZINC08594603