Molecule card · MolClass #35147
17415305
17415305: 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
- 17415305Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35147
- InChIKey
- XHXYSTCDXYAYST-UHFFFAOYSA-N
- Canonical SMILES
- OC(COCC1COc2ccccc2(O1))CN3CCN(CC3)c4ccccc4
- Standard InChI
- InChI=1S/C22H28N2O4/c25-19(14-23-10-12-24(13-11-23)18-6-2-1-3-7-18)15-26-16-20-17-27-21-8-4-5-9-22(21)28-20/h1-9,19-20,25H,10-17H2
- Stored Murcko scaffold
- O1c2ccccc2OC(C1)COCCCN3CCN(c4ccccc4)CC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.47 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.333
- 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 · 17415305