Molecule card · MolClass #28024
47199227
47199227: 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
- 47199227Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28024
- InChIKey
- ILXSFUBOZYTKBK-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c2c4cc(OC)c(cc4(c[n+]3CCc1cc(OC)c(cc1c23)OC))OC
- Standard InChI
- InChI=1S/C23H24NO6/c1-26-17-8-13-6-7-24-12-14-9-18(27-2)19(28-3)10-15(14)21(23(25)30-5)22(24)16(13)11-20(17)29-4/h8-12H,6-7H2,1-5H3/q+1
- Stored Murcko scaffold
- c1ccc2c[n+]3c(cc2c1)-c4ccccc4CC3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 410.441 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.71
- 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 · 47199227