Molecule card · MolClass #30320
22414521
22414521: 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
- 22414521Antifungal Pump Inhibitors · compound_name22414521Mitochondrial Fusion · compound_name
- MolClass ID
- 30320
- InChIKey
- ICAOSGOAKOHEDF-UHFFFAOYSA-N
- Canonical SMILES
- C=CC12(C=CC=CN2(C(C(=O)OC)=C(C(=O)OC)C(C(=O)OC)=C1(C(=O)OC)))
- Standard InChI
- InChI=1S/C19H19NO8/c1-6-19-9-7-8-10-20(19)14(18(24)28-5)12(16(22)26-3)11(15(21)25-2)13(19)17(23)27-4/h6-10H,1H2,2-5H3
- Stored Murcko scaffold
- C=1C=CC2C=CC=CN2C1
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.
- 22412066#29111
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.357 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.74
- 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 · 22414521
Mitochondrial Fusion
Dataset #19 · 22414521