Molecule card · MolClass #25735
22413393
22413393: 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
- 22413393Antifungal Pump Inhibitors · compound_name22413393Mitochondrial Fusion · compound_name
- MolClass ID
- 25735
- InChIKey
- IFAZIEWKNBBMEJ-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)OCC12(CCC(O1)C3(C)(C(=O)OCC23))
- Standard InChI
- InChI=1S/C12H16O6/c1-11-7(5-16-9(11)13)12(4-3-8(11)18-12)6-17-10(14)15-2/h7-8H,3-6H2,1-2H3
- Stored Murcko scaffold
- O1[CH]C2C3OC(CC3)C2C1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 256.252 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.54
- 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 · 22413393
Mitochondrial Fusion
Dataset #19 · 22413393