Molecule card · MolClass #23626
ZINC24087230
ZINC24087230: 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
- ZINC24087230Metabolite Likeness · compound_name
- MolClass ID
- 23626
- InChIKey
- OTYJDLPXNMPEMA-FQEVSTJZSA-N
- Canonical SMILES
- OC(COCc1ccccc1(F))CSC5=NC3=NN(c2ccccc2)C(=O)C3=C4CCCCCN45
- Standard InChI
- InChI=1S/C26H27FN4O3S/c27-21-12-7-6-9-18(21)15-34-16-20(32)17-35-26-28-24-23(22-13-5-2-8-14-30(22)26)25(33)31(29-24)19-10-3-1-4-11-19/h1,3-4,6-7,9-12,20,32H,2,5,8,13-17H2/t20-/m0/s1
- Stored Murcko scaffold
- N=1c2nn(cc2=C3N(C1SCCCOCc4ccccc4)CCCCC3)-c5ccccc5
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 494.583 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.544
- 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 · ZINC24087230