Molecule card · MolClass #25898
3713209
3713209: 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
- 3713209Antifungal Pump Inhibitors · compound_name3713209Mitochondrial Fusion · compound_name
- MolClass ID
- 25898
- InChIKey
- OMWFESBJSLXPJA-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2=C(C)SC1=NS(=O)(=O)CCN12
- Standard InChI
- InChI=1S/C9H12N2O4S2/c1-3-15-8(12)7-6(2)16-9-10-17(13,14)5-4-11(7)9/h3-5H2,1-2H3
- Stored Murcko scaffold
- N=1SCCN2C=CSC12
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.058
- 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 · 3713209
Mitochondrial Fusion
Dataset #19 · 3713209