Molecule card · MolClass #29333
858378
858378: 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
- 858378Antifungal Pump Inhibitors · compound_name858378Mitochondrial Fusion · compound_name
- MolClass ID
- 29333
- InChIKey
- SVPSLTBEPRYELN-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=C(N=C(O1)c2cccs2)c3ccco3
- Standard InChI
- InChI=1S/C12H7NO3S/c14-11-7-8(9-3-1-5-15-9)13-12(16-11)10-4-2-6-17-10/h1-7H
- Stored Murcko scaffold
- N1=C(O[CH]C=C1c2occc2)c3sccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 245.255 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.54
- 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 · 858378
Mitochondrial Fusion
Dataset #19 · 858378