Molecule card · MolClass #24555
8007-2421
8007-2421: 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
- 8007-2421Compound aggregation · compound_name
- MolClass ID
- 24555
- InChIKey
- MMEZWODILZBXHR-UHFFFAOYSA-N
- Canonical SMILES
- Fc1ccc(cc1)Nc3nc2nonc2n4nnnc34
- Standard InChI
- InChI=1S/C10H5FN8O/c11-5-1-3-6(4-2-5)12-7-9-14-17-18-19(9)10-8(13-7)15-20-16-10/h1-4H,(H,12,13,15)
- Stored Murcko scaffold
- n1nc2c(nc3nonc3n2n1)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.
- 1434476#14732
- Clc1ccc(NC2=Nc3nonc3n3nnnc32)cc1#150945
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.198 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.229
- 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 · 8007-2421