Molecule card · MolClass #35132
17433308
17433308: 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
- 17433308Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35132
- InChIKey
- VLOZPZHVCRNJMM-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))NC(=O)N2CCC3(CC2)(OCCO3)
- Standard InChI
- InChI=1S/C16H22N2O5/c1-20-13-4-3-12(11-14(13)21-2)17-15(19)18-7-5-16(6-8-18)22-9-10-23-16/h3-4,11H,5-10H2,1-2H3,(H,17,19)
- Stored Murcko scaffold
- O1CCOC12CCN([CH]Nc3ccccc3)CC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.357 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.704
- 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 · 17433308