Molecule card · MolClass #32465
49713925
49713925: 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
- 49713925Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32465
- InChIKey
- CHRCTPIYTMSAPN-FCIKYMEBSA-N
- Canonical SMILES
- O=C(Nc1ccc2OCOc2(c1))OC3CC4CCCC(=O)N5CCC(C3)C45
- Standard InChI
- InChI=1S/C20H24N2O5/c23-18-3-1-2-12-8-15(9-13-6-7-22(18)19(12)13)27-20(24)21-14-4-5-16-17(10-14)26-11-25-16/h4-5,10,12-13,15,19H,1-3,6-9,11H2,(H,21,24)/t12-,13+,15-,19-/m1/s1
- Stored Murcko scaffold
- O([CH]Nc1ccc2OCOc2c1)C3CC4CCN5[CH]CCCC(C3)C54
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.416 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.106
- 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 · 49713925