Molecule card · MolClass #23736
ZINC12411200
ZINC12411200: 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
- ZINC12411200Metabolite Likeness · compound_name
- MolClass ID
- 23736
- InChIKey
- QIYMJDNGAZHBFR-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1cnnn1c4nonc4(N=Nc2nonc2n3nncc3(C(=O)OCC))
- Standard InChI
- InChI=1S/C14H12N12O6/c1-3-29-13(27)7-5-15-23-25(7)11-9(19-31-21-11)17-18-10-12(22-32-20-10)26-8(6-16-24-26)14(28)30-4-2/h5-6H,3-4H2,1-2H3
- Stored Murcko scaffold
- n1nn(cc1)-c2nonc2N=Nc3nonc3-n4nncc4
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
- 10
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 216.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 444.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.534
- 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 · ZINC12411200