Molecule card · MolClass #31067
4248300
4248300: 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
- 4248300Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31067
- InChIKey
- ATBWDYOAJMTKRZ-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c3ccc(CSc1nc(c2CCCc2(c1(C#N)))C(F)(F)F)o3
- Standard InChI
- InChI=1S/C17H13F3N2O3S/c1-24-16(23)13-6-5-9(25-13)8-26-15-12(7-21)10-3-2-4-11(10)14(22-15)17(18,19)20/h5-6H,2-4,8H2,1H3
- Stored Murcko scaffold
- n1cc2c(cc1SCc3occc3)CCC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.111
- 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 · 4248300