Molecule card · MolClass #32531
26725814
26725814: 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
- 26725814Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32531
- InChIKey
- AFUYGYGEPFCEIX-LJQANCHMSA-N
- Canonical SMILES
- Oc1ccc3c(c1)OC=2c6ccccc6(OC(=O)C=2C3C=4C(=O)Oc5ccccc5(C=4(O)))
- Standard InChI
- InChI=1S/C25H14O7/c26-12-9-10-13-18(11-12)30-23-15-6-2-4-8-17(15)32-25(29)21(23)19(13)20-22(27)14-5-1-3-7-16(14)31-24(20)28/h1-11,19,26-27H/t19-/m1/s1
- Stored Murcko scaffold
- O1[CH]C(=Cc2ccccc12)C3c4ccccc4OC=5c6ccccc6O[CH]C53
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 426.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.155
- 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 · 26725814