Molecule card · MolClass #26262
81066484
81066484: 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
- 81066484Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26262
- InChIKey
- URNSZPRCKQZBND-ODLFYWEKSA-N
- Canonical SMILES
- C#CCCc2cscc2(C=[N+]([O-])c1ccc(cc1)C(=O)OCC)
- Standard InChI
- InChI=1S/C18H17NO3S/c1-3-5-6-15-12-23-13-16(15)11-19(21)17-9-7-14(8-10-17)18(20)22-4-2/h1,7-13H,4-6H2,2H3/b19-11-
- Stored Murcko scaffold
- s1ccc(c1)C=[NH+]c2ccccc2
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
- 2
- 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
- 80.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.399 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.252
- 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 · 81066484