Molecule card · MolClass #32580
846888
846888: 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
- 846888Antifungal Pump Inhibitors · compound_name846888Mitochondrial Fusion · compound_name
- MolClass ID
- 32580
- InChIKey
- ZPIAUPQATODINZ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2C(CC(=O)O)OC(=O)c2(c1)
- Standard InChI
- InChI=1S/C11H10O5/c1-15-6-2-3-7-8(4-6)11(14)16-9(7)5-10(12)13/h2-4,9H,5H2,1H3,(H,12,13)
- Stored Murcko scaffold
- O1[CH]c2ccccc2C1
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.
- Mycophenolic acid#1708
- 24280-93-1#6082
- 3650144#12265
- 3024428#17993
- 22414536#29762
- 22401921#29909
- 26728333#32550
- 14742698#42091
- 17431814#43609
- 22412082#44474
- 844705#47759
- 14736795#48577
- COc1cc2c(cc1OC)C(=O)OC2#155675
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 222.195 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.204
- 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 · 846888
Mitochondrial Fusion
Dataset #19 · 846888