Molecule card · MolClass #33346
26665682
26665682: 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
- 26665682Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33346
- InChIKey
- MDUKTVJKQXUSHA-UHFFFAOYSA-M
- Canonical SMILES
- O=C([O-])c1ccn4c(c1)cc(c2ccccc2)c4(C(=O)c3ccccc3)
- Standard InChI
- InChI=1S/C22H15NO3/c24-21(16-9-5-2-6-10-16)20-19(15-7-3-1-4-8-15)14-18-13-17(22(25)26)11-12-23(18)20/h1-14H,(H,25,26)/p-1
- Stored Murcko scaffold
- c1ccc(cc1)[CH]c2c(cc3ccccn32)-c4ccccc4
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
- 3
- 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
- 61.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.352 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.101
- 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 · 26665682