Molecule card · MolClass #35196
17403171
17403171: 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
- 17403171Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35196
- InChIKey
- MPOFHNPLTNLFTC-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1cc2nc(cc(n2(n1))C(F)(F)F)c3cccs3)N5CCCc4ccccc45
- Standard InChI
- InChI=1S/C21H15F3N4OS/c22-21(23,24)18-11-14(17-8-4-10-30-17)25-19-12-15(26-28(18)19)20(29)27-9-3-6-13-5-1-2-7-16(13)27/h1-2,4-5,7-8,10-12H,3,6,9H2
- Stored Murcko scaffold
- n1c(ccn2nc(cc12)[CH]N3c4ccccc4CCC3)-c5sccc5
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 428.432 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.879
- 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 · 17403171