Molecule card · MolClass #26432
22405177
22405177: 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
- 22405177Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26432
- InChIKey
- FJBVTNQRXYGGMH-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(=O)C=C(C1)NC2=CC3OC(OCC3(OC2(=O)))c4ccccc4)
- Standard InChI
- InChI=1S/C21H23NO5/c1-21(2)10-14(8-15(23)11-21)22-16-9-17-18(26-19(16)24)12-25-20(27-17)13-6-4-3-5-7-13/h3-9,17-18,20,22H,10-12H2,1-2H3
- Stored Murcko scaffold
- O1[CH]C(=CC2OC(OCC12)c3ccccc3)NC4=C[CH]CCC4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.412 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.453
- 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 · 22405177