Molecule card · MolClass #28041
11532947
11532947: 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
- 11532947Antifungal Pump Inhibitors · compound_name11532947Mitochondrial Fusion · compound_name
- MolClass ID
- 28041
- InChIKey
- VJGGHXVGBSZVMZ-QIZQQNKQSA-M
- Canonical SMILES
- O=C([O-])CCCC=CCC2C(O)CC(O)C2(C=CC(O)COc1cccc(c1)Cl)
- Standard InChI
- InChI=1S/C22H29ClO6/c23-15-6-5-7-17(12-15)29-14-16(24)10-11-19-18(20(25)13-21(19)26)8-3-1-2-4-9-22(27)28/h1,3,5-7,10-12,16,18-21,24-26H,2,4,8-9,13-14H2,(H,27,28)/p-1/b3-1-,11-10+/t16-,18-,19-,20+,21-/m1/s1
- Stored Murcko scaffold
- O(c1ccccc1)CCC=CC2CCCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 423.908 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.583
- 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 · 11532947
Mitochondrial Fusion
Dataset #19 · 11532947