Molecule card · MolClass #25776
3713926
3713926: 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
- 3713926Antifungal Pump Inhibitors · compound_name3713926Mitochondrial Fusion · compound_name
- MolClass ID
- 25776
- InChIKey
- HJNWWDUOGNKSLD-UHFFFAOYSA-N
- Canonical SMILES
- O=S3(=O)(CCN=C2N3(C=1CCCCC=1S2))
- Standard InChI
- InChI=1S/C9H12N2O2S2/c12-15(13)6-5-10-9-11(15)7-3-1-2-4-8(7)14-9/h1-6H2
- Stored Murcko scaffold
- N1=C2SC3=C(N2SCC1)CCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 244.336 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.922
- 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 · 3713926
Mitochondrial Fusion
Dataset #19 · 3713926