Molecule card · MolClass #23477
ZINC21733165
ZINC21733165: 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
- ZINC21733165Metabolite Likeness · compound_name
- MolClass ID
- 23477
- InChIKey
- VPANDYHKWZKHRQ-INIZCTEOSA-N
- Canonical SMILES
- Cc1ccc(cc1(C))C(=O)C(C)OC(=O)CCN3C(=O)N(C)c2ccccc23
- Standard InChI
- InChI=1S/C22H24N2O4/c1-14-9-10-17(13-15(14)2)21(26)16(3)28-20(25)11-12-24-19-8-6-5-7-18(19)23(4)22(24)27/h5-10,13,16H,11-12H2,1-4H3/t16-/m0/s1
- Stored Murcko scaffold
- n1cn(c2ccccc12)CC[CH]OC[CH]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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.438 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.366
- 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 · ZINC21733165