Molecule card · MolClass #23768
ZINC06814997
ZINC06814997: 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
- ZINC06814997Metabolite Likeness · compound_name
- MolClass ID
- 23768
- InChIKey
- FOBQVBORHKNTAY-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(C)c1n3cnc(O)c3(N=Nc2ccccc2)
- Standard InChI
- InChI=1S/C17H16N4O/c1-12-7-6-8-13(2)15(12)21-11-18-17(22)16(21)20-19-14-9-4-3-5-10-14/h3-11,22H,1-2H3
- Stored Murcko scaffold
- n1cc(N=Nc2ccccc2)n(c1)-c3ccccc3
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
- 4
- 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
- 62.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.336 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.651
- 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 · ZINC06814997