Molecule card · MolClass #28797
24812071
24812071: 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
- 24812071Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28797
- InChIKey
- MIINNXVHAYSMHM-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCc1ccccc1(F))C2CCN(CC2)C(=O)c3c(ccs3)n4cccc4
- Standard InChI
- InChI=1S/C22H22FN3O2S/c23-18-6-2-1-5-17(18)15-24-21(27)16-7-12-26(13-8-16)22(28)20-19(9-14-29-20)25-10-3-4-11-25/h1-6,9-11,14,16H,7-8,12-13,15H2,(H,24,27)
- Stored Murcko scaffold
- s1ccc(c1[CH]N2CCC([CH]NCc3ccccc3)CC2)-n4cccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 411.494 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.2
- 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 · 24812071