Molecule card · MolClass #29213
47202979
47202979: 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
- 47202979Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29213
- InChIKey
- QUAZXIRXNVPLNT-UHFFFAOYSA-N
- Canonical SMILES
- OCC(O)CNC(=O)c3csc(Nc2cccc1ccccc12)n3
- Standard InChI
- InChI=1S/C17H17N3O3S/c21-9-12(22)8-18-16(23)15-10-24-17(20-15)19-14-7-3-5-11-4-1-2-6-13(11)14/h1-7,10,12,21-22H,8-9H2,(H,18,23)(H,19,20)
- Stored Murcko scaffold
- n1ccsc1Nc2cccc3ccccc32
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.402 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.42
- 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 · 47202979