Molecule card · MolClass #25950
85146753
85146753: 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
- 85146753Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25950
- InChIKey
- JREJSADJXMFWER-ZDUSSCGKSA-N
- Canonical SMILES
- CC(O)Cc1cn(nn1)C3=Cc4cc(C#Cc2ccsc2)ccc4(OC3(=O))
- Standard InChI
- InChI=1S/C20H15N3O3S/c1-13(24)8-17-11-23(22-21-17)18-10-16-9-14(2-3-15-6-7-27-12-15)4-5-19(16)26-20(18)25/h4-7,9-13,24H,8H2,1H3/t13-/m0/s1
- Stored Murcko scaffold
- C(#Cc1ccc2O[CH]C(=Cc2c1)n3nncc3)c4cscc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.418 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.378
- 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 · 85146753