Molecule card · MolClass #30254
81066552
81066552: 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
- 81066552Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30254
- InChIKey
- IOVUVPYDXDWBDG-HXUWFJFHSA-N
- Canonical SMILES
- CCOC(=O)C3(CC(=C)C)(C(=O)Oc2ccc1ccccc1c2N3(C))
- Standard InChI
- InChI=1S/C20H21NO4/c1-5-24-18(22)20(12-13(2)3)19(23)25-16-11-10-14-8-6-7-9-15(14)17(16)21(20)4/h6-11H,2,5,12H2,1,3-4H3/t20-/m1/s1
- Stored Murcko scaffold
- O1[CH]CNc2c1ccc3ccccc32
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.386 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.992
- 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 · 81066552