Molecule card · MolClass #33704
4258402
4258402: 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
- 4258402Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33704
- InChIKey
- QWOFOOVLQROBPW-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCCOc1ccccc1)c3nnc(O)c2ccccc23
- Standard InChI
- InChI=1S/C17H15N3O3/c21-16-14-9-5-4-8-13(14)15(19-20-16)17(22)18-10-11-23-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,22)(H,20,21)
- Stored Murcko scaffold
- n1nc([CH]NCCOc2ccccc2)c3ccccc3c1
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.32 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.749
- 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 · 4258402