Molecule card · MolClass #26980
49666466
49666466: 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
- 49666466Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26980
- InChIKey
- CRXHGGHWBPKVPM-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccnc(CS(=O)c1nc2cc(ccc2([[nH]-]1))C(O)(F)F)c3(OC)
- Standard InChI
- InChI=1S/C16H14F2N3O4S/c1-24-13-5-6-19-12(14(13)25-2)8-26(23)15-20-10-4-3-9(16(17,18)22)7-11(10)21-15/h3-7,22H,8H2,1-2H3/q-1
- Stored Murcko scaffold
- n1ccccc1CSc2nc3ccccc3[n-]2
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.364 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.005
- 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 · 49666466