Molecule card · MolClass #27464
4246813
4246813: 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
- 4246813Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27464
- InChIKey
- PELFLHJNFVUUPI-UHFFFAOYSA-N
- Canonical SMILES
- O=C3c4cccc5c1ccccc1C(=NN3(CN2CCOCC2))c45
- Standard InChI
- InChI=1S/C19H17N3O2/c23-19-16-7-3-6-14-13-4-1-2-5-15(13)18(17(14)16)20-22(19)12-21-8-10-24-11-9-21/h1-7H,8-12H2
- Stored Murcko scaffold
- N1=C2c3ccccc3-c4cccc([CH]N1CN5CCOCC5)c24
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.232
- 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 · 4246813