Molecule card · MolClass #28934
49818635
49818635: 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
- 49818635Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28934
- InChIKey
- DWIDSFMBEUKYRY-UHFFFAOYSA-N
- Canonical SMILES
- CN(C(=O)CCN1CCCO1)C3CCCN(Cc2ccccc2(F))C3
- Standard InChI
- InChI=1S/C19H28FN3O2/c1-21(19(24)9-12-23-11-5-13-25-23)17-7-4-10-22(15-17)14-16-6-2-3-8-18(16)20/h2-3,6,8,17H,4-5,7,9-15H2,1H3
- Stored Murcko scaffold
- [N]([CH]CCN1OCCC1)C2CN(Cc3ccccc3)CCC2
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 36.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.444 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.657
- 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 · 49818635