Molecule card · MolClass #30919
24822017
24822017: 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
- 24822017Antifungal Pump Inhibitors · compound_name24822017Mitochondrial Fusion · compound_name
- MolClass ID
- 30919
- InChIKey
- RAFPVRPRXSPLBH-YBEGLDIGSA-N
- Canonical SMILES
- CCS(=O)(=O)c2ccc3OC(=O)C(C=C(O)c1ccc(cc1)Cl)=Nc3(c2)
- Standard InChI
- InChI=1S/C18H14ClNO5S/c1-2-26(23,24)13-7-8-17-14(9-13)20-15(18(22)25-17)10-16(21)11-3-5-12(19)6-4-11/h3-10,21H,2H2,1H3/b16-10-
- Stored Murcko scaffold
- N1=C([CH]Oc2ccccc12)C=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.
- 24812584#45681
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.827 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.466
- 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 · 24822017
Mitochondrial Fusion
Dataset #19 · 24822017