Molecule card · MolClass #23724
ZINC03919311
ZINC03919311: 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
- ZINC03919311Metabolite Likeness · compound_name
- MolClass ID
- 23724
- InChIKey
- RGXIDCWFLOMRHZ-QESAQDPVSA-N
- Canonical SMILES
- CC(C)(C)NC(=O)C3CC(CN3(C(=O)C(O)C(Cc1ccccc1)NC(=O)c2cccc(O)c2))Cl
- Standard InChI
- InChI=1S/C26H32ClN3O5/c1-26(2,3)29-24(34)21-14-18(27)15-30(21)25(35)22(32)20(12-16-8-5-4-6-9-16)28-23(33)17-10-7-11-19(31)13-17/h4-11,13,18,20-22,31-32H,12,14-15H2,1-3H3,(H,28,33)(H,29,34)/t18-,20-,21-,22-/m0/s1
- Stored Murcko scaffold
- c1ccc(cc1)[CH]NC(C[CH]N2CCCC2)Cc3ccccc3
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 502.003 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.996
- 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 · ZINC03919311