Molecule card · MolClass #28225
49674033
49674033: 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
- 49674033Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28225
- InChIKey
- STLWWWBOMDPXPY-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nn1cnnc1)c2ccc(cc2)OC(F)(F)C(F)C(F)(F)F
- Standard InChI
- InChI=1S/C12H8F6N4O2/c13-10(11(14,15)16)12(17,18)24-8-3-1-7(2-4-8)9(23)21-22-5-19-20-6-22/h1-6,10H,(H,21,23)
- Stored Murcko scaffold
- n1ncn(c1)N[CH]c2ccccc2
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.
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.208 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.555
- 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 · 49674033