Molecule card · MolClass #32173
49825028
49825028: 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
- 49825028Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32173
- InChIKey
- YVARRMRHNHPTMF-AWEZNQCLSA-N
- Canonical SMILES
- CC2=CC(=O)Oc3c4CCC(C)(C)Oc4(cc(OCC(=O)N1CCCC1(C(=O)O))c23)
- Standard InChI
- InChI=1S/C22H25NO7/c1-12-9-18(25)29-20-13-6-7-22(2,3)30-15(13)10-16(19(12)20)28-11-17(24)23-8-4-5-14(23)21(26)27/h9-10,14H,4-8,11H2,1-3H3,(H,26,27)/t14-/m0/s1
- Stored Murcko scaffold
- O1[CH]C=Cc2c(OC[CH]N3CCCC3)cc4OCCCc4c12
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
- 102.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 415.437 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.382
- 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 · 49825028