Molecule card · MolClass #28295
49680740
49680740: 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
- 49680740Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28295
- InChIKey
- MSZHWSZEORFAGQ-QXMHVHEDSA-N
- Canonical SMILES
- N#CC(=C(O)CCl)c2nc1c3ccccc3(CCc1s2)
- Standard InChI
- InChI=1S/C15H11ClN2OS/c16-7-12(19)11(8-17)15-18-14-10-4-2-1-3-9(10)5-6-13(14)20-15/h1-4,19H,5-7H2/b12-11-
- Stored Murcko scaffold
- n1csc2c1-c3ccccc3CC2
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.
- CN(C)C=Nc1sc2CCc3ccccc3c2n1#154758
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.78 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.136
- 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 · 49680740