Molecule card · MolClass #23464
ZINC02802844
ZINC02802844: 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
- ZINC02802844Metabolite Likeness · compound_name
- MolClass ID
- 23464
- InChIKey
- ZFCLTNWGNVSZTN-QAPCUYQASA-N
- Canonical SMILES
- FC(F)(F)C2CC(Nc1cc(nn12)c4nc5c6cnn(c3ccccc3)c6(ncn5(n4)))c7cccs7
- Standard InChI
- InChI=1S/C23H16F3N9S/c24-23(25,26)18-9-15(17-7-4-8-36-17)29-19-10-16(31-35(18)19)20-30-22-14-11-28-34(13-5-2-1-3-6-13)21(14)27-12-33(22)32-20/h1-8,10-12,15,18,29H,9H2/t15-,18+/m1/s1
- Stored Murcko scaffold
- n1cn2nc(nc2c3cnn(c13)-c4ccccc4)-c5nn6c(c5)NC(c7sccc7)CC6
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 507.496 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.621
- 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 · ZINC02802844