Molecule card · MolClass #23714
ZINC31218134
ZINC31218134: 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
- ZINC31218134Metabolite Likeness · compound_name
- MolClass ID
- 23714
- InChIKey
- FMRTWHPZSSIQQO-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C(=O)NCC(=O)NCCCNS(C)(=O)=O
- Standard InChI
- InChI=1S/C14H21N3O5S/c1-22-12-6-4-11(5-7-12)14(19)16-10-13(18)15-8-3-9-17-23(2,20)21/h4-7,17H,3,8-10H2,1-2H3,(H,15,18)(H,16,19)
- Stored Murcko scaffold
- c1ccccc1
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.
- LOPAC 00581#12
- LOPAC 00647#13
- LOPAC 00664#17
- LOPAC 00648#23
- LOPAC 00659#34
- LOPAC 00679#39
- LOPAC 00602#47
- LOPAC 00690#61
- LOPAC 00170#70
- LOPAC 00706#83
- LOPAC 00083#84
- LOPAC 00655#85
- LOPAC 00487#90
- LOPAC 00687#95
- LOPAC 00082#113
- LOPAC 00576#119
- LOPAC 00573#122
- LOPAC 00246#125
- LOPAC 00748#128
- LOPAC 00749#138
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.4 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.08
- 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 · ZINC31218134