Molecule card · MolClass #33242
56317447
56317447: 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
- 56317447Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33242
- InChIKey
- LMFDKCSDDVFKPH-UHFFFAOYSA-N
- Canonical SMILES
- CC3CCCCC3(NC(=O)C(C)Sc2nnc(O)n2(Cc1ccccc1))
- Standard InChI
- InChI=1S/C19H26N4O2S/c1-13-8-6-7-11-16(13)20-17(24)14(2)26-19-22-21-18(25)23(19)12-15-9-4-3-5-10-15/h3-5,9-10,13-14,16H,6-8,11-12H2,1-2H3,(H,20,24)(H,21,25)
- Stored Murcko scaffold
- n1nc(SC[CH]NC2CCCCC2)n(c1)Cc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 374.502 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.226
- 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 · 56317447