Molecule card · MolClass #28667
46501242
46501242: 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
- 46501242Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28667
- InChIKey
- ZZPIXEJZTXAVCX-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)=CCc2c5OC(C)(C)C=Cc5(c(O)c3C(=O)C=4C(C=C(C)C)Oc1cc(O)c(O)cc1C=4(Oc23))
- Standard InChI
- InChI=1S/C30H30O7/c1-14(2)7-8-17-27-16(9-10-30(5,6)37-27)25(33)24-26(34)23-22(11-15(3)4)35-21-13-20(32)19(31)12-18(21)29(23)36-28(17)24/h7,9-13,22,31-33H,8H2,1-6H3
- Stored Murcko scaffold
- O1c2cc3OCC=Cc3cc2[CH]C4=C1c5ccccc5OC4
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 502.556 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.708
- 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 · 46501242