Molecule card · MolClass #35180
17408349
17408349: 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
- 17408349Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35180
- InChIKey
- KFZYDHPFDNHXGN-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)NC(=O)C3OC2OC(C)(C)OC2C4OC(C)(C)OC34
- Standard InChI
- InChI=1S/C19H25NO7/c1-18(2)24-12-13(25-18)15-17(27-19(3,4)26-15)23-14(12)16(21)20-10-6-8-11(22-5)9-7-10/h6-9,12-15,17H,1-5H3,(H,20,21)
- Stored Murcko scaffold
- O1COC2C1OC([CH]Nc3ccccc3)C4OCOC24
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
- 7
- 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
- 84.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 379.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.699
- 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 · 17408349