Molecule card · MolClass #35399
4260376
4260376: 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
- 4260376Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35399
- InChIKey
- FDRIAZDRQICXMO-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccccc2(CNC(=O)COc1ccccc1(OC))
- Standard InChI
- InChI=1S/C17H19NO4/c1-20-14-8-4-3-7-13(14)11-18-17(19)12-22-16-10-6-5-9-15(16)21-2/h3-10H,11-12H2,1-2H3,(H,18,19)
- Stored Murcko scaffold
- O(c1ccccc1)C[CH]NCc2ccccc2
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.
- 1522552#12489
- 1502196#12715
- 22404804#34900
- Cc1cc(Cl)ccc1OCC(=O)NCc1ccccc1#152383
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.381
- 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 · 4260376