Molecule card · MolClass #26442
26725250
26725250: 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
- 26725250Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26442
- InChIKey
- FCFHJJYTYOPPEM-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccc1CC3c4cc5OCOc5(cc4(CC[N+]3([O-])(Cc1c2(OC))))
- Standard InChI
- InChI=1S/C20H21NO5/c1-23-17-4-3-12-7-16-14-9-19-18(25-11-26-19)8-13(14)5-6-21(16,22)10-15(12)20(17)24-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3
- Stored Murcko scaffold
- O1c2cc3c(cc2OC1)C4Cc5ccccc5C[NH+]4CC3
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.385 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.916
- 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 · 26725250