Molecule card · MolClass #33630
14720540
14720540: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 14720540Antifungal Pump Inhibitors · compound_name14720540Mitochondrial Fusion · compound_name
- MolClass ID
- 33630
- InChIKey
- GUFHCOKEIXKVNS-MHWRWJLKSA-N
- Canonical SMILES
- CC(C)(C)N=Cc2cc(c1ccccc1)sc2(O)
- Standard InChI
- InChI=1S/C15H17NOS/c1-15(2,3)16-10-12-9-13(18-14(12)17)11-7-5-4-6-8-11/h4-10,17H,1-3H3/b16-10+
- Stored Murcko scaffold
- s1cccc1-c2ccccc2
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.
- methyl 5-(4-chlorophenyl)thiophene-2-carboxylate#2090
- 1920178#13457
- 1921733#13576
- 4244325#39156
- 24836750#43348
- 24829370#47900
- 14745915#48519
- T1452#79189
- GK 03027#80961
- AZM37#92101
- AZM100#92130
- AZM135#92156
- AZM139#92160
- AZM140#92161
- AZM159#92177
- AZM385#92387
- CC(C)(C)c1ccc(cc1)c1sc(C(N)=O)c(N)c1#154502
- COc1ccc(cc1)c1sc(cc1)C=C(C#N)C#N#154873
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.368 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.491
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 14720540
Mitochondrial Fusion
Dataset #19 · 14720540