Molecule card · MolClass #28258
49648504
49648504: 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
- 49648504Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28258
- InChIKey
- KITBWIZKXOPHCW-SFVWDYPZSA-N
- Canonical SMILES
- CCCCNC(=O)C1CSC2c3ccccc3(C(=O)N12)
- Standard InChI
- InChI=1S/C15H18N2O2S/c1-2-3-8-16-13(18)12-9-20-15-11-7-5-4-6-10(11)14(19)17(12)15/h4-7,12,15H,2-3,8-9H2,1H3,(H,16,18)/t12-,15?/m0/s1
- Stored Murcko scaffold
- S1CCN2[CH]c3ccccc3C12
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.382 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.388
- 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 · 49648504