Molecule card · MolClass #23520
ZINC07448581
ZINC07448581: 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
- ZINC07448581Metabolite Likeness · compound_name
- MolClass ID
- 23520
- InChIKey
- FMTPYZVKTHVUKW-UHFFFAOYSA-N
- Canonical SMILES
- COC(CNc2nc(Nc1ccccc1(C))c3cnn(C)c3(n2))OC
- Standard InChI
- InChI=1S/C17H22N6O2/c1-11-7-5-6-8-13(11)20-15-12-9-19-23(2)16(12)22-17(21-15)18-10-14(24-3)25-4/h5-9,14H,10H2,1-4H3,(H2,18,20,21,22)
- Stored Murcko scaffold
- n1cc2c(ncnc2Nc3ccccc3)[nH]1
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.
- 2080191#11600
- 49649470#33886
- 859066#48243
- Cn1ncc2c(Nc3ccc(cc3)C(O)=O)ncnc12#151247
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.396 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.722
- 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 · ZINC07448581