Molecule card · MolClass #34985
17513616
17513616: 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
- 17513616Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34985
- InChIKey
- YLMKCGFZRHQBET-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCc2c(csc2(C1))C(=O)Nc3ccc(cc3)OC(F)(F)F
- Standard InChI
- InChI=1S/C17H16F3NO2S/c1-10-2-7-13-14(9-24-15(13)8-10)16(22)21-11-3-5-12(6-4-11)23-17(18,19)20/h3-6,9-10H,2,7-8H2,1H3,(H,21,22)
- Stored Murcko scaffold
- s1cc([CH]Nc2ccccc2)c3c1CCCC3
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.
- 1206562#17504
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.376 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.628
- 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 · 17513616