Molecule card · MolClass #34247
49736981
49736981: 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
- 49736981Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34247
- InChIKey
- NHKOZUOROXXAQD-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)Cc3cc(CNC(=O)C2CCC(=O)N(Cc1cccc(c1)C(F)(F)F)C2)on3
- Standard InChI
- InChI=1S/C22H26F3N3O3/c1-14(2)8-18-10-19(31-27-18)11-26-21(30)16-6-7-20(29)28(13-16)12-15-4-3-5-17(9-15)22(23,24)25/h3-5,9-10,14,16H,6-8,11-13H2,1-2H3,(H,26,30)
- Stored Murcko scaffold
- n1oc(cc1)CN[CH]C2CN([CH]CC2)Cc3ccccc3
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 437.456 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.618
- 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 · 49736981