Molecule card · MolClass #32070
46500260
46500260: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 46500260Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32070
- InChIKey
- FEQAAOPVXRHVBW-UHFFFAOYSA-N
- Canonical SMILES
- CC2(O)(C(=O)C=C1C=C(OC=C1C2(=O))c3ccc(C#N)cc3)
- Standard InChI
- InChI=1S/C17H11NO4/c1-17(21)15(19)7-12-6-14(22-9-13(12)16(17)20)11-4-2-10(8-18)3-5-11/h2-7,9,21H,1H3
- Stored Murcko scaffold
- O1C=C2[CH]C[CH]C=C2C=C1c3ccccc3
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.
- 26725321#28408
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
- 87.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.274 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.909
- 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 · 46500260