Molecule card · MolClass #32014
85146369
85146369: 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
- 85146369Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32014
- InChIKey
- ZUKMABFKYXCWSE-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCC=1C(=O)OCC=1N2CCCC2)Oc3ccccc3
- Standard InChI
- InChI=1S/C16H18N2O4/c19-15-13(14(11-21-15)18-8-4-5-9-18)10-17-16(20)22-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,17,20)
- Stored Murcko scaffold
- O([CH]NCC=1[CH]OCC1N2CCCC2)c3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.326 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.654
- 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 · 85146369