Molecule card · MolClass #33085
7973779
7973779: 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
- 7973779Antifungal Pump Inhibitors · compound_name7973779Mitochondrial Fusion · compound_name
- MolClass ID
- 33085
- InChIKey
- VVEPWWGDLOPOGP-UHFFFAOYSA-N
- Canonical SMILES
- CC(C(=O)OCc1ccccc1)Sc2nnc(O)nc2(O)
- Standard InChI
- InChI=1S/C13H13N3O4S/c1-8(21-11-10(17)14-13(19)16-15-11)12(18)20-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H2,14,16,17,19)
- Stored Murcko scaffold
- n1nc(SC[CH]OCc2ccccc2)cnc1
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 130.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.327 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.815
- 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 · 7973779
Mitochondrial Fusion
Dataset #19 · 7973779