Molecule card · MolClass #34104
89854513
89854513: 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
- 89854513Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34104
- InChIKey
- KYFYUKXPDPIENU-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NOCc1ccccc1)c2coc(n2)c3ccccc3
- Standard InChI
- InChI=1S/C17H14N2O3/c20-16(19-22-11-13-7-3-1-4-8-13)15-12-21-17(18-15)14-9-5-2-6-10-14/h1-10,12H,11H2,(H,19,20)
- Stored Murcko scaffold
- n1c(coc1-c2ccccc2)[CH]NOCc3ccccc3
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
- 2
- 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
- 64.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.305 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.401
- 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 · 89854513