Molecule card · MolClass #34494
26732226
26732226: 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
- 26732226Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34494
- InChIKey
- XSULJBUFDAGKHO-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCC1=CC(=O)Oc4c1c(cc(OC)c4(C(CCN2CCCC(C)C2)c3ccc(cc3)N(C)C))OC
- Standard InChI
- InChI=1S/C33H46N2O4/c1-7-8-9-12-25-20-30(36)39-33-31(25)28(37-5)21-29(38-6)32(33)27(17-19-35-18-10-11-23(2)22-35)24-13-15-26(16-14-24)34(3)4/h13-16,20-21,23,27H,7-12,17-19,22H2,1-6H3
- Stored Murcko scaffold
- O1[CH]C=Cc2cccc(c12)C(c3ccccc3)CCN4CCCCC4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 534.731 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.294
- 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 · 26732226