Molecule card · MolClass #33400
4257894
4257894: 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
- 4257894Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33400
- InChIKey
- CLSNRKZJPQXFDH-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)Nc3cc(OC)c(cc3(Cc2nccc1cc(OC)c(cc12)OC))OC
- Standard InChI
- InChI=1S/C23H26N2O6/c1-6-31-23(26)25-17-13-22(30-5)20(28-3)11-15(17)9-18-16-12-21(29-4)19(27-2)10-14(16)7-8-24-18/h7-8,10-13H,6,9H2,1-5H3,(H,25,26)
- Stored Murcko scaffold
- n1ccc2ccccc2c1Cc3ccccc3
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.
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
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 426.463 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.12
- 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 · 4257894