Molecule card · MolClass #33144
3717911
3717911: 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
- 3717911Antifungal Pump Inhibitors · compound_name3717911Mitochondrial Fusion · compound_name
- MolClass ID
- 33144
- InChIKey
- JKDYOXCHMBXYNT-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1cc(NC(=O)SCC(=O)O)c(C)nc1(C)
- Standard InChI
- InChI=1S/C13H16N2O5S/c1-4-20-12(18)9-5-10(8(3)14-7(9)2)15-13(19)21-6-11(16)17/h5H,4,6H2,1-3H3,(H,15,19)(H,16,17)
- Stored Murcko scaffold
- n1ccccc1
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 00167#18
- LOPAC 00617#472
- LOPAC 00553#582
- LOPAC 00395#915
- LOPAC 00226#959
- LOPAC 01280#1186
- Isoniazid#1578
- Betahistine mesylate#1717
- Ethionamide#1721
- Pyridoxine hydrochloride#1774
- Ricinine#1832
- Niacin#1935
- 2921-88-2#2792
- 1122-62-9#2859
- 696-54-8#2957
- 69658-91-9#2976
- 2457-47-8#3159
- 98-92-0#3270
- 5598-15-2#3439
- 141-86-6#3524
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 130.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.646
- 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 · 3717911
Mitochondrial Fusion
Dataset #19 · 3717911