Molecule card · MolClass #34837
22412096
22412096: 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
- 22412096Antifungal Pump Inhibitors · compound_name22412096Mitochondrial Fusion · compound_name
- MolClass ID
- 34837
- InChIKey
- ZCJNJGNVUGMXST-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)C2C3CC1C(OC(=O)C12)C3Cl
- Standard InChI
- InChI=1S/C9H9ClO4/c10-6-2-1-3-5(4(2)8(11)12)9(13)14-7(3)6/h2-7H,1H2,(H,11,12)
- Stored Murcko scaffold
- O1[CH]C2CC3CC1C2C3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 216.619 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.219
- 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 · 22412096
Mitochondrial Fusion
Dataset #19 · 22412096