Molecule card · MolClass #31952
49649778
49649778: 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
- 49649778Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31952
- InChIKey
- KIDFIQPPJMQMGG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)CCCN3C(=O)c1ccccc1Sc2ncccc23
- Standard InChI
- InChI=1S/C16H14N2O3S/c19-14(20)8-4-10-18-12-6-3-9-17-15(12)22-13-7-2-1-5-11(13)16(18)21/h1-3,5-7,9H,4,8,10H2,(H,19,20)
- Stored Murcko scaffold
- n1cccc2[N][CH]c3ccccc3Sc12
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.361 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.043
- 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 · 49649778