Molecule card · MolClass #32041
24823194
24823194: 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
- 24823194Antifungal Pump Inhibitors · compound_name24823194Mitochondrial Fusion · compound_name
- MolClass ID
- 32041
- InChIKey
- BTPSGMALYXWLKB-LHHJGKSTSA-N
- Canonical SMILES
- CCOC(=O)c2cc(C)sc2(N=CC1C(=O)NC(NC1(=O))=S)
- Standard InChI
- InChI=1S/C13H13N3O4S2/c1-3-20-12(19)7-4-6(2)22-11(7)14-5-8-9(17)15-13(21)16-10(8)18/h4-5,8H,3H2,1-2H3,(H2,15,16,17,18,21)/b14-5+
- Stored Murcko scaffold
- N(=CC1[CH]N[CH]N[CH]1)c2sccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 157.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.393 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.407
- 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 · 24823194
Mitochondrial Fusion
Dataset #19 · 24823194