Molecule card · MolClass #26981
7973729
7973729: 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
- 7973729Antifungal Pump Inhibitors · compound_name7973729Mitochondrial Fusion · compound_name
- MolClass ID
- 26981
- InChIKey
- RWNQMQXDZAZTAS-UHFFFAOYSA-N
- Canonical SMILES
- CCN1C(=O)NC2C1N(CCN2S(C)(=O)=O)S(C)(=O)=O
- Standard InChI
- InChI=1S/C9H18N4O5S2/c1-4-11-8-7(10-9(11)14)12(19(2,15)16)5-6-13(8)20(3,17)18/h7-8H,4-6H2,1-3H3,(H,10,14)
- Stored Murcko scaffold
- [N]1[CH]NC2NCCNC12
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.
- 7977927#35958
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- 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
- 123.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.396 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.405
- 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 · 7973729
Mitochondrial Fusion
Dataset #19 · 7973729