Molecule card · MolClass #32092
22413952
22413952: 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
- 22413952Antifungal Pump Inhibitors · compound_name22413952Mitochondrial Fusion · compound_name
- MolClass ID
- 32092
- InChIKey
- AHHBCCSJKYJOLS-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C2=C(O)C=C(N(c1ccccc1)C2(=O))C(C)(C)C
- Standard InChI
- InChI=1S/C17H19NO4/c1-17(2,3)13-10-12(19)14(16(21)22-4)15(20)18(13)11-8-6-5-7-9-11/h5-10,19H,1-4H3
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]C=CC=C2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.78
- 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 · 22413952
Mitochondrial Fusion
Dataset #19 · 22413952