Molecule card · MolClass #23581
ZINC12366920
ZINC12366920: 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
- ZINC12366920Metabolite Likeness · compound_name
- MolClass ID
- 23581
- InChIKey
- VCICTSQJDSMSKR-JJFYIABZSA-N
- Canonical SMILES
- CCCS(=O)(=O)C(C#N)=NNc1cc(cc(c1)C(F)(F)F)C(F)(F)F
- Standard InChI
- InChI=1S/C13H11F6N3O2S/c1-2-3-25(23,24)11(7-20)22-21-10-5-8(12(14,15)16)4-9(6-10)13(17,18)19/h4-6,21H,2-3H2,1H3/b22-11-
- 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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.024
- 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 · ZINC12366920