Molecule card · MolClass #34740
26664396
26664396: 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
- 26664396Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34740
- InChIKey
- LDKDGDIWEUUXSH-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c1cc(c(C)cc1(O))C3(OC(=O)c2ccccc23)(c4cc(C(C)C)c(O)cc4(C))
- Standard InChI
- InChI=1S/C28H30O4/c1-15(2)20-13-23(17(5)11-25(20)29)28(22-10-8-7-9-19(22)27(31)32-28)24-14-21(16(3)4)26(30)12-18(24)6/h7-16,29-30H,1-6H3
- Stored Murcko scaffold
- O1[CH]c2ccccc2C1(c3ccccc3)c4ccccc4
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.
- PHENOLPHTHALEIN#2246
- 1552-42-7#6915
- 14731836#41717
- 14727558#43468
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 430.536 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.638
- 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 · 26664396