Molecule card · MolClass #33421
4246248
4246248: 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
- 4246248Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33421
- InChIKey
- ZZIOCPYRDFGCSS-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(OC)c(c1)C2CC(=O)C4=C(C2)NC(=O)CC4(c3ccc(O)c(c3)OC)
- Standard InChI
- InChI=1S/C24H25NO6/c1-29-15-5-7-21(30-2)16(11-15)14-8-18-24(20(27)9-14)17(12-23(28)25-18)13-4-6-19(26)22(10-13)31-3/h4-7,10-11,14,17,26H,8-9,12H2,1-3H3,(H,25,28)
- Stored Murcko scaffold
- c1ccc(cc1)C2C=3[CH]CC(c4ccccc4)CC3N[CH]C2
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 423.459 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.413
- 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 · 4246248