Molecule card · MolClass #23432
ZINC11756937
ZINC11756937: 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
- ZINC11756937Metabolite Likeness · compound_name
- MolClass ID
- 23432
- InChIKey
- SNMHPXWIXMFVQC-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c1cc(ccc1Cl)Nc3nc(nc2ccccc23)Cl
- Standard InChI
- InChI=1S/C14H8Cl2N4O2/c15-10-6-5-8(7-12(10)20(21)22)17-13-9-3-1-2-4-11(9)18-14(16)19-13/h1-7H,(H,17,18,19)
- Stored Murcko scaffold
- n1cnc(Nc2ccccc2)c3ccccc13
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.
- LOPAC 01247#1045
- 676#15239
- 1335943#15604
- 1385678#16384
- 24781813#34726
- 17415301#50913
- 17416180#50914
- Erlotinib#81577
- Clc1ccc(Nc2ncnc3ccccc23)cc1#151140
- CC(=O)c1cccc(Nc2ncnc3ccccc23)c1#151141
- FC(F)(F)c1cccc(Nc2ncnc3ccc(Br)cc23)c1#151225
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.145 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.249
- 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 · ZINC11756937