Molecule card · MolClass #29377
4248075
4248075: 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
- 4248075Antifungal Pump Inhibitors · compound_name4248075Mitochondrial Fusion · compound_name
- MolClass ID
- 29377
- InChIKey
- LEHRTFFXYSXILL-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1ccccc1)N3CC(COc2ccccc2)OC(O3)c4ccco4
- Standard InChI
- InChI=1S/C21H19NO5/c23-20(16-8-3-1-4-9-16)22-14-18(15-25-17-10-5-2-6-11-17)26-21(27-22)19-12-7-13-24-19/h1-13,18,21H,14-15H2
- Stored Murcko scaffold
- o1cccc1C2ON([CH]c3ccccc3)CC(O2)COc4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.489
- 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 · 4248075
Mitochondrial Fusion
Dataset #19 · 4248075