Molecule card · MolClass #34123
87334131
87334131: 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
- 87334131Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34123
- InChIKey
- KENWXTARKXNQII-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C(CCN2CCOCC2)c3c(cc(OC)c4C(=CC(=O)Oc34)c5ccccc5)OC
- Standard InChI
- InChI=1S/C31H33NO6/c1-34-23-11-9-22(10-12-23)24(13-14-32-15-17-37-18-16-32)29-26(35-2)20-27(36-3)30-25(19-28(33)38-31(29)30)21-7-5-4-6-8-21/h4-12,19-20,24H,13-18H2,1-3H3
- Stored Murcko scaffold
- O1[CH]C=C(c2ccccc2)c3cccc(c13)C(c4ccccc4)CCN5CCOCC5
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 515.598 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.734
- 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 · 87334131