Molecule card · MolClass #31081
7976272
7976272: 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
- 7976272Antifungal Pump Inhibitors · compound_name7976272Mitochondrial Fusion · compound_name
- MolClass ID
- 31081
- InChIKey
- GZQRQWVBINLKBF-UHFFFAOYSA-N
- Canonical SMILES
- CC1CC(=O)C4=C(C1)OC(N)=C(C#N)C4(C2=COc3ccccc3(C2(=O)))
- Standard InChI
- InChI=1S/C20H16N2O4/c1-10-6-14(23)18-16(7-10)26-20(22)12(8-21)17(18)13-9-25-15-5-3-2-4-11(15)19(13)24/h2-5,9-10,17H,6-7,22H2,1H3
- Stored Murcko scaffold
- O1C=CC(C2=COc3ccccc3[CH]2)C=4[CH]CCCC14
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.54
- 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 · 7976272
Mitochondrial Fusion
Dataset #19 · 7976272