Molecule card · MolClass #29700
857525
857525: 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
- 857525Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29700
- InChIKey
- HHWNFKZQMXLMMX-UHFFFAOYSA-N
- Canonical SMILES
- CC1=Nc2c(C(=O)O1)c(C)c(C)s2
- Standard InChI
- InChI=1S/C9H9NO2S/c1-4-5(2)13-8-7(4)9(11)12-6(3)10-8/h1-3H3
- Stored Murcko scaffold
- N1=CO[CH]c2ccsc12
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.
- 14740396#46434
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 195.24 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.156
- 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 · 857525