Molecule card · MolClass #30578
3717214
3717214: 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
- 3717214Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30578
- InChIKey
- XFEHRXYGNIXIBQ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))C4(C)(NC(=O)N(Cc3cc(cc2COCOc23)Cl)C4(=O))
- Standard InChI
- InChI=1S/C21H21ClN2O6/c1-21(14-4-5-16(27-2)17(8-14)28-3)19(25)24(20(26)23-21)9-12-6-15(22)7-13-10-29-11-30-18(12)13/h4-8H,9-11H2,1-3H3,(H,23,26)
- Stored Murcko scaffold
- O1c2c(cccc2CN3[CH]NC([CH]3)c4ccccc4)COC1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 432.855 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.786
- 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 · 3717214