Molecule card · MolClass #33614
57259761
57259761: 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
- 57259761Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33614
- InChIKey
- NAUKQQYLUGRIHD-UHFFFAOYSA-N
- Canonical SMILES
- CC2CCCC(NC(=O)CSc1nncs1)C2(C)
- Standard InChI
- InChI=1S/C12H19N3OS2/c1-8-4-3-5-10(9(8)2)14-11(16)6-17-12-15-13-7-18-12/h7-10H,3-6H2,1-2H3,(H,14,16)
- Stored Murcko scaffold
- n1nc(sc1)SC[CH]NC2CCCCC2
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
- 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
- 108.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.431 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.596
- 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 · 57259761