Molecule card · MolClass #28385
57266454
57266454: 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
- 57266454Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28385
- InChIKey
- JXDSLAZEZBXBQH-UHFFFAOYSA-N
- Canonical SMILES
- Oc2ncnc3c1c(cc(nc1sc23)C(F)F)c4ccccc4
- Standard InChI
- InChI=1S/C16H9F2N3OS/c17-14(18)10-6-9(8-4-2-1-3-5-8)11-12-13(23-16(11)21-10)15(22)20-7-19-12/h1-7,14H,(H,19,20,22)
- Stored Murcko scaffold
- n1cnc2c(sc3nccc(-c4ccccc4)c32)c1
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.
- 22413398#33996
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.326 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.722
- 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 · 57266454