Molecule card · MolClass #31894
49674342
49674342: 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
- 49674342Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31894
- InChIKey
- QTXKUUUJFVWXOM-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)C1(CCCCC1)CNCC(O)COc2ccc(CC#N)cc2
- Standard InChI
- InChI=1S/C20H31N3O2/c1-23(2)20(11-4-3-5-12-20)16-22-14-18(24)15-25-19-8-6-17(7-9-19)10-13-21/h6-9,18,22,24H,3-5,10-12,14-16H2,1-2H3
- Stored Murcko scaffold
- O(c1ccccc1)CCCNCC2CCCCC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.48 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.092
- 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 · 49674342