Molecule card · MolClass #32697
865067
865067: 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
- 865067Antifungal Pump Inhibitors · compound_name865067Mitochondrial Fusion · compound_name
- MolClass ID
- 32697
- InChIKey
- GZYQGCVTBBFBPH-UHFFFAOYSA-N
- Canonical SMILES
- CN2CC4(Cc1c3ccccc3(ccc12))(C(=O)OC(C)(C)OC4(=O))
- Standard InChI
- InChI=1S/C19H19NO4/c1-18(2)23-16(21)19(17(22)24-18)10-14-13-7-5-4-6-12(13)8-9-15(14)20(3)11-19/h4-9H,10-11H2,1-3H3
- Stored Murcko scaffold
- O1[CH]C2([CH]OC1)CNc3ccc4ccccc4c3C2
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
- 5
- 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
- 55.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.898
- 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 · 865067
Mitochondrial Fusion
Dataset #19 · 865067