Molecule card · MolClass #27438
47195068
47195068: 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
- 47195068Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27438
- InChIKey
- PWITXHKNVGBABS-UHFFFAOYSA-N
- Canonical SMILES
- CCOP(OCC)(C(O)CCCCCN1C(=O)C(F)=CN(C1(=O))C2CCCO2)=S
- Standard InChI
- InChI=1S/C18H30FN2O6PS/c1-3-26-28(29,27-4-2)16(22)10-6-5-7-11-20-17(23)14(19)13-21(18(20)24)15-9-8-12-25-15/h13,15-16,22H,3-12H2,1-2H3
- Stored Murcko scaffold
- [N]1[CH]C=CN([CH]1)C2OCCC2
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 130.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 452.48 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.725
- 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 · 47195068