Molecule card · MolClass #23719
ZINC21721213
ZINC21721213: 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
- ZINC21721213Metabolite Likeness · compound_name
- MolClass ID
- 23719
- InChIKey
- NQSFOTSAXRASQL-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccc2oc(nc2(c1))c3ccccc3(F))c4nc(ccc4Br)n5cnnc5
- Standard InChI
- InChI=1S/C21H12BrFN6O2/c22-14-6-8-18(29-10-24-25-11-29)28-19(14)20(30)26-12-5-7-17-16(9-12)27-21(31-17)13-3-1-2-4-15(13)23/h1-11H,(H,26,30)
- Stored Murcko scaffold
- n1ncn(c1)-c2nc(ccc2)[CH]Nc3ccc4oc(nc4c3)-c5ccccc5
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 479.262 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.552
- 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 · ZINC21721213