Molecule card · MolClass #34637
24814700
24814700: 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
- 24814700Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34637
- InChIKey
- NZSRSKNDCCSSGY-VULZFCBJSA-N
- Canonical SMILES
- COc1cc(ccc1(O))C=C3CCC(=Cc2ccc(O)c(c2)OC)C3(=O)
- Standard InChI
- InChI=1S/C21H20O5/c1-25-19-11-13(3-7-17(19)22)9-15-5-6-16(21(15)24)10-14-4-8-18(23)20(12-14)26-2/h3-4,7-12,22-23H,5-6H2,1-2H3/b15-9-,16-10-
- Stored Murcko scaffold
- c1ccc(cc1)C=C2[CH]C(=Cc3ccccc3)CC2
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.
- 1916823#12924
- 1404#19893
- 4536#22878
- COc1ccc(C=C2CCC(=Cc3ccc(OC)c(OC)c3)C2=O)cc1OC#154447
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.381 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.682
- 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 · 24814700