Molecule card · MolClass #33207
26662838
26662838: 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
- 26662838Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33207
- InChIKey
- MQUOUVFNVHZHKV-REWPJTCUSA-N
- Canonical SMILES
- O=C(C(c1ccccc1)c2ccccc2)N3CCC4(O)(CCCCC4(C3))
- Standard InChI
- InChI=1S/C23H27NO2/c25-22(24-16-15-23(26)14-8-7-13-20(23)17-24)21(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,20-21,26H,7-8,13-17H2/t20-,23-/m0/s1
- Stored Murcko scaffold
- c1ccc(cc1)C([CH]N2CCC3CCCCC3C2)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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.467 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.183
- 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 · 26662838