Molecule card · MolClass #35122
17433322
17433322: 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
- 17433322Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35122
- InChIKey
- AUNDLLMWDDFCML-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN2C(=O)C3C1CCC(C1)C3(C2(=O)))Oc4ccc5ccccc5(c4)
- Standard InChI
- InChI=1S/C21H19NO4/c23-17(26-16-8-7-12-3-1-2-4-13(12)10-16)11-22-20(24)18-14-5-6-15(9-14)19(18)21(22)25/h1-4,7-8,10,14-15,18-19H,5-6,9,11H2
- Stored Murcko scaffold
- O([CH]CN1[CH]C2C([CH]1)C3CCC2C3)c4ccc5ccccc5c4
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.381 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.198
- 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 · 17433322