Molecule card · MolClass #35193
17402725
17402725: 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
- 17402725Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35193
- InChIKey
- KVGKKAKGVURXRD-UHFFFAOYSA-N
- Canonical SMILES
- CCn1c(nnc1SCc2ccc(F)cc2)c4cnn(c3ccccc3)c4C(F)(F)F
- Standard InChI
- InChI=1S/C21H17F4N5S/c1-2-29-19(27-28-20(29)31-13-14-8-10-15(22)11-9-14)17-12-26-30(18(17)21(23,24)25)16-6-4-3-5-7-16/h3-12H,2,13H2,1H3
- Stored Murcko scaffold
- n1nc([nH]c1SCc2ccccc2)-c3cnn(c3)-c4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 447.454 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.081
- 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 · 17402725