Molecule card · MolClass #23611
ZINC05568678
ZINC05568678: 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
- ZINC05568678Metabolite Likeness · compound_name
- MolClass ID
- 23611
- InChIKey
- BGOBBSCFBNWUJE-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3cc(C(=O)c1ccc2ccccc2(c1))n4c5ccc(C)cc5(ccc34)
- Standard InChI
- InChI=1S/C27H21NO3/c1-3-31-27(30)22-16-25(26(29)21-10-9-18-6-4-5-7-19(18)15-21)28-23-12-8-17(2)14-20(23)11-13-24(22)28/h4-16H,3H2,1-2H3
- Stored Murcko scaffold
- c1ccc2cc(ccc2c1)[CH]c3ccc4ccc5ccccc5n43
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.462 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.444
- 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 · ZINC05568678