Molecule card · MolClass #26352
22412868
22412868: 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
- 22412868Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26352
- InChIKey
- ZVPSUEFQWUNIMY-XNTDXEJSSA-N
- Canonical SMILES
- COC1CC(=NO)C2OC(OCC2(O1))c3ccccc3
- Standard InChI
- InChI=1S/C14H17NO5/c1-17-12-7-10(15-16)13-11(19-12)8-18-14(20-13)9-5-3-2-4-6-9/h2-6,11-14,16H,7-8H2,1H3/b15-10+
- Stored Murcko scaffold
- O1CC2OCC[CH]C2OC1c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.289 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.014
- 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 · 22412868