Molecule card · MolClass #33212
4243525
4243525: 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
- 4243525Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33212
- InChIKey
- TUBIHPRLIKRUPP-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc1c(cc(C(=O)O)n1(C))s2
- Standard InChI
- InChI=1S/C9H9NO2S/c1-5-3-6-8(13-5)4-7(9(11)12)10(6)2/h3-4H,1-2H3,(H,11,12)
- Stored Murcko scaffold
- s1ccc2[nH]ccc12
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 195.24 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.345
- 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 · 4243525