Molecule card · MolClass #31300
842756
842756: 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
- 842756Antifungal Pump Inhibitors · compound_name842756Mitochondrial Fusion · compound_name
- MolClass ID
- 31300
- InChIKey
- ZRAMYULQCSXFBX-VBKFSLOCSA-N
- Canonical SMILES
- ON=C3C1C(O)CCC3(CS1)(NC(=O)c2ccccc2)
- Standard InChI
- InChI=1S/C14H16N2O3S/c17-10-6-7-14(8-20-11(10)12(14)16-19)15-13(18)9-4-2-1-3-5-9/h1-5,10-11,17,19H,6-8H2,(H,15,18)/b16-12-
- Stored Murcko scaffold
- S1CC2([CH]C1CCC2)N[CH]c3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.473
- 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 · 842756
Mitochondrial Fusion
Dataset #19 · 842756