Molecule card · MolClass #29292
17414982
17414982: 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
- 17414982Antifungal Pump Inhibitors · compound_name17414982Mitochondrial Fusion · compound_name
- MolClass ID
- 29292
- InChIKey
- PMEYLUCHFDVPIB-CLFYSBASSA-N
- Canonical SMILES
- C=CCSC2=NC(=Cc1c(C)ccs1)C(=O)S2
- Standard InChI
- InChI=1S/C12H11NOS3/c1-3-5-16-12-13-9(11(14)17-12)7-10-8(2)4-6-15-10/h3-4,6-7H,1,5H2,2H3/b9-7-
- Stored Murcko scaffold
- N1=CS[CH]C1=Cc2sccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.421 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.147
- 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 · 17414982
Mitochondrial Fusion
Dataset #19 · 17414982