Molecule card · MolClass #33624
3717114
3717114: 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
- 3717114Antifungal Pump Inhibitors · compound_name3717114Mitochondrial Fusion · compound_name
- MolClass ID
- 33624
- InChIKey
- YPTQAUIKTRZNOW-UHFFFAOYSA-N
- Canonical SMILES
- O=S1(=O)(CCC(C1)SCc3nc2n(ccs2)c3Br)
- Standard InChI
- InChI=1S/C10H11BrN2O2S3/c11-9-8(12-10-13(9)2-3-16-10)5-17-7-1-4-18(14,15)6-7/h2-3,7H,1,4-6H2
- Stored Murcko scaffold
- n1c2sccn2cc1CSC3CSCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.309 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.562
- 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 · 3717114
Mitochondrial Fusion
Dataset #19 · 3717114