Molecule card · MolClass #29779
49720722
49720722: 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
- 49720722Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29779
- InChIKey
- JACJKHHCUKDYDL-FGZHOGPDSA-N
- Canonical SMILES
- OC1CCN(CC1)C2CCN(CC2(O))C(=O)c3cccc(c3)c4ccccc4(F)
- Standard InChI
- InChI=1S/C23H27FN2O3/c24-20-7-2-1-6-19(20)16-4-3-5-17(14-16)23(29)26-13-10-21(22(28)15-26)25-11-8-18(27)9-12-25/h1-7,14,18,21-22,27-28H,8-13,15H2/t21-,22-/m1/s1
- Stored Murcko scaffold
- c1ccc(cc1)-c2cccc(c2)[CH]N3CCC(N4CCCCC4)CC3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.471 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.87
- 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 · 49720722