Molecule card · MolClass #25775
858809
858809: 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
- 858809Antifungal Pump Inhibitors · compound_name858809Mitochondrial Fusion · compound_name
- MolClass ID
- 25775
- InChIKey
- ZQWLDLUPWBSYNB-UHFFFAOYSA-N
- Canonical SMILES
- Cc2coc3c(O)cc1C4CCCNC(=O)C4(Oc1c23)N5CCCCC5
- Standard InChI
- InChI=1S/C20H24N2O4/c1-12-11-25-18-15(23)10-13-14-6-5-7-21-19(24)20(14,26-17(13)16(12)18)22-8-3-2-4-9-22/h10-11,14,23H,2-9H2,1H3,(H,21,24)
- Stored Murcko scaffold
- o1ccc2c1ccc3c2OC4([CH]NCCCC34)N5CCCCC5
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.416 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.793
- 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 · 858809
Mitochondrial Fusion
Dataset #19 · 858809