Molecule card · MolClass #33051
49815768
49815768: 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
- 49815768Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33051
- InChIKey
- JPPOEIQHHADPAN-CMDGGOBGSA-N
- Canonical SMILES
- Cc4ccc(cc4(C=Cc1cnc(cn1)Nc2cc(nc(C)n2)N3CCNCC3))C(=O)Nc5cccc(c5)C(F)(F)F
- Standard InChI
- InChI=1S/C30H29F3N8O/c1-19-6-7-22(29(42)39-24-5-3-4-23(15-24)30(31,32)33)14-21(19)8-9-25-17-36-27(18-35-25)40-26-16-28(38-20(2)37-26)41-12-10-34-11-13-41/h3-9,14-18,34H,10-13H2,1-2H3,(H,39,42)(H,36,37,38,40)/b9-8+
- Stored Murcko scaffold
- n1cnc(cc1Nc2ncc(nc2)C=Cc3cccc([CH]Nc4ccccc4)c3)N5CCNCC5
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 574.601 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.303
- 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 · 49815768