Molecule card · MolClass #23558
ZINC05337210
ZINC05337210: 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
- ZINC05337210Metabolite Likeness · compound_name
- MolClass ID
- 23558
- InChIKey
- VQGRMPPBKXVCSW-RTBURBONSA-N
- Canonical SMILES
- CCC2C(=O)N(CC)C(=CC2(c1ccccc1))c3ccccc3
- Standard InChI
- InChI=1S/C21H23NO/c1-3-18-19(16-11-7-5-8-12-16)15-20(22(4-2)21(18)23)17-13-9-6-10-14-17/h5-15,18-19H,3-4H2,1-2H3/t18-,19-/m1/s1
- Stored Murcko scaffold
- [N]1[CH]CC(C=C1c2ccccc2)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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 20.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.414 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.796
- 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 · ZINC05337210