Molecule card · MolClass #32812
49669995
49669995: 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
- 49669995Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32812
- InChIKey
- ASDNQUQYZKPMDY-UHFFFAOYSA-N
- Canonical SMILES
- O=C3C=1CCCCC=1C(=NN3(Cc2ccccc2))c4ccccc4
- Standard InChI
- InChI=1S/C21H20N2O/c24-21-19-14-8-7-13-18(19)20(17-11-5-2-6-12-17)22-23(21)15-16-9-3-1-4-10-16/h1-6,9-12H,7-8,13-15H2
- Stored Murcko scaffold
- N1=C(c2ccccc2)C3=C([CH]N1Cc4ccccc4)CCCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.397 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.716
- 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 · 49669995