Molecule card · MolClass #30465
4255745
4255745: 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
- 4255745Antifungal Pump Inhibitors · compound_name4255745Mitochondrial Fusion · compound_name
- MolClass ID
- 30465
- InChIKey
- HCBCCAVVNMWGMG-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccccc1S(=O)(=O)n3cc(Cc2ccccc2)c(N)n3
- Standard InChI
- InChI=1S/C17H17N3O3S/c1-23-15-9-5-6-10-16(15)24(21,22)20-12-14(17(18)19-20)11-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H2,18,19)
- Stored Murcko scaffold
- n1cc(cn1Sc2ccccc2)Cc3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.402 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.777
- 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 · 4255745
Mitochondrial Fusion
Dataset #19 · 4255745