Molecule card · MolClass #27393
22411868
22411868: 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
- 22411868Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27393
- InChIKey
- BJRRXJJBMZYQBZ-UHFFFAOYSA-N
- Canonical SMILES
- OC=2OC(Cc1ccccn1)C(=O)C=2C3=NCCCN3
- Standard InChI
- InChI=1S/C14H15N3O3/c18-12-10(8-9-4-1-2-5-15-9)20-14(19)11(12)13-16-6-3-7-17-13/h1-2,4-5,10,19H,3,6-8H2,(H,16,17)
- Stored Murcko scaffold
- n1ccccc1CC2OC=C([CH]2)C3=NCCCN3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.288 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.755
- 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 · 22411868