Molecule card · MolClass #30423
22405525
22405525: 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
- 22405525Antifungal Pump Inhibitors · compound_name22405525Mitochondrial Fusion · compound_name
- MolClass ID
- 30423
- InChIKey
- UQFYMIDDRRJKBM-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(O)c3C(=O)c1c(O)cccc1C(O)(c3(c2))C4OC(CO)C(O)C(O)C4(O)
- Standard InChI
- InChI=1S/C21H22O9/c1-8-5-10-15(12(24)6-8)17(26)14-9(3-2-4-11(14)23)21(10,29)20-19(28)18(27)16(25)13(7-22)30-20/h2-6,13,16,18-20,22-25,27-29H,7H2,1H3
- Stored Murcko scaffold
- O1CCCCC1C2c3ccccc3[CH]c4ccccc42
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
- 7
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 167.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 418.395 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.27
- 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 · 22405525
Mitochondrial Fusion
Dataset #19 · 22405525