Molecule card · MolClass #25912
4246914
4246914: 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
- 4246914Antifungal Pump Inhibitors · compound_name4246914Mitochondrial Fusion · compound_name
- MolClass ID
- 25912
- InChIKey
- CLRUUBUGHDOXCJ-UHFFFAOYSA-N
- Canonical SMILES
- CC1=CC=2OC(=O)C=C(C)C=2(C(=O)O1)
- Standard InChI
- InChI=1S/C10H8O4/c1-5-3-8(11)14-7-4-6(2)13-10(12)9(5)7/h3-4H,1-2H3
- Stored Murcko scaffold
- O1C=CC=2O[CH]C=CC2[CH]1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 192.169 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.041
- 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 · 4246914
Mitochondrial Fusion
Dataset #19 · 4246914