Molecule card · MolClass #25689
47193450
47193450: 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
- 47193450Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25689
- InChIKey
- RYFFZJHGQCKWMV-YUNKPMOVSA-N
- Canonical SMILES
- CC12(CCCC(O1)c3c(O)c4C(=O)c5c(O)cc(O)cc5(C(=O)c4(cc3(O2))))
- Standard InChI
- InChI=1S/C20H16O7/c1-20-4-2-3-12(26-20)16-13(27-20)7-10-15(19(16)25)18(24)14-9(17(10)23)5-8(21)6-11(14)22/h5-7,12,21-22,25H,2-4H2,1H3/t12-,20-/m0/s1
- Stored Murcko scaffold
- O1c2cc3cc4ccccc4cc3cc2C5OC1CCC5
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.861
- 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 · 47193450