Molecule card · MolClass #29303
857069
857069: 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
- 857069Antifungal Pump Inhibitors · compound_name857069Mitochondrial Fusion · compound_name
- MolClass ID
- 29303
- InChIKey
- JDQQHYBAWBPWFX-VVIYDGDNSA-N
- Canonical SMILES
- C=C(COC(=O)C2C1C=CC(C1)C2(C(=O)O))Cl
- Standard InChI
- InChI=1S/C12H13ClO4/c1-6(13)5-17-12(16)10-8-3-2-7(4-8)9(10)11(14)15/h2-3,7-10H,1,4-5H2,(H,14,15)/t7?,8?,9?,10-/m0/s1
- Stored Murcko scaffold
- C1=CC2CCC1C2
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.
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 256.683 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.44
- 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 · 857069
Mitochondrial Fusion
Dataset #19 · 857069