Molecule card · MolClass #26535
17402476
17402476: 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
- 17402476Antifungal Pump Inhibitors · compound_name17402476Mitochondrial Fusion · compound_name
- MolClass ID
- 26535
- InChIKey
- VYJUHRAQPIBWNV-GFCCVEGCSA-N
- Canonical SMILES
- COc1cc3c(cc1(O))CC5NCCc4cc2OCOc2c3c45
- Standard InChI
- InChI=1S/C18H17NO4/c1-21-14-7-11-10(5-13(14)20)4-12-16-9(2-3-19-12)6-15-18(17(11)16)23-8-22-15/h5-7,12,19-20H,2-4,8H2,1H3/t12-/m1/s1
- Stored Murcko scaffold
- O1c2cc3c4c(c2OC1)-c5ccccc5CC4NCC3
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.
- 548-08-3#2685
- 24191-98-8#3422
- 517-66-8#4760
- 3175-89-1#6558
- 24191-98-8#8117
- 3175-89-1#8413
- 548-08-3#8616
- 22405464#36432
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 59.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.267
- 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 · 17402476
Mitochondrial Fusion
Dataset #19 · 17402476