Molecule card · MolClass #25975
85146734
85146734: 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
- 85146734Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25975
- InChIKey
- YIJDCXDIWUWZGN-UHFFFAOYSA-N
- Canonical SMILES
- OCCCC3=Cc2ccc(C#Cc1ccsc1)cc2C(=O)O3
- Standard InChI
- InChI=1S/C18H14O3S/c19-8-1-2-16-11-15-6-5-13(10-17(15)18(20)21-16)3-4-14-7-9-22-12-14/h5-7,9-12,19H,1-2,8H2
- Stored Murcko scaffold
- C(#Cc1ccc2C=CO[CH]c2c1)c3cscc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.756
- 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 · 85146734