Molecule card · MolClass #29356
49665164
49665164: 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
- 49665164Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29356
- InChIKey
- XDNYQZUCBBXRSU-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CCC=3C(=O)Oc2c(ccc1OCN(CCCO)Cc12)C=3(C)
- Standard InChI
- InChI=1S/C20H25NO6/c1-3-25-18(23)8-6-15-13(2)14-5-7-17-16(19(14)27-20(15)24)11-21(12-26-17)9-4-10-22/h5,7,22H,3-4,6,8-12H2,1-2H3
- Stored Murcko scaffold
- O1[CH]C=Cc2ccc3OCNCc3c12
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.416 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.703
- 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 · 49665164