Molecule card · MolClass #29762
22414536
22414536: 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
- 22414536Antifungal Pump Inhibitors · compound_name22414536Mitochondrial Fusion · compound_name
- MolClass ID
- 29762
- InChIKey
- DQVAVEZQPWBKEW-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(O)c2C(=O)OCc2(c1)
- Standard InChI
- InChI=1S/C9H8O4/c1-12-6-2-5-4-13-9(11)8(5)7(10)3-6/h2-3,10H,4H2,1H3
- 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
- 22401921#29909
- 26728333#32550
- 846888#32580
- 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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 180.158 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.155
- 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 · 22414536
Mitochondrial Fusion
Dataset #19 · 22414536