Molecule card · MolClass #25900
22405522
22405522: 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
- 22405522Antifungal Pump Inhibitors · compound_name22405522Mitochondrial Fusion · compound_name
- MolClass ID
- 25900
- InChIKey
- SIFYXRSJHLDEIA-SIWZETMRSA-N
- Canonical SMILES
- CC(=O)OC2C5(C)(OC5(CCC14(OC4(C(OC1(=O))C3=C(C)C(=O)OC23(O)))))
- Standard InChI
- InChI=1S/C17H18O9/c1-6-9-10-11-16(25-11,14(20)23-10)5-4-8-15(3,24-8)13(22-7(2)18)17(9,21)26-12(6)19/h8,10-11,13,21H,4-5H2,1-3H3/t8-,10+,11-,13+,15-,16-,17-/m0/s1
- Stored Murcko scaffold
- O1[CH]C=C2C1CC3OC3CCC45OC5C2O[CH]4
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.32 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.082
- 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 · 22405522
Mitochondrial Fusion
Dataset #19 · 22405522