Molecule card · MolClass #34860
22408952
22408952: 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
- 22408952Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34860
- InChIKey
- KQOLYUPTROJUCJ-FNORWQNLSA-N
- Canonical SMILES
- COc2cc(C=CC(=O)OCC(=O)NCC1CCCO1)ccc2(OCC#N)
- Standard InChI
- InChI=1S/C19H22N2O6/c1-24-17-11-14(4-6-16(17)26-10-8-20)5-7-19(23)27-13-18(22)21-12-15-3-2-9-25-15/h4-7,11,15H,2-3,9-10,12-13H2,1H3,(H,21,22)/b7-5+
- Stored Murcko scaffold
- O([CH]C=Cc1ccccc1)C[CH]NCC2OCCC2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 374.389 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.81
- 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 · 22408952