Molecule card · MolClass #31916
57264664
57264664: 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
- 57264664Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31916
- InChIKey
- NRJLLEHFIMXJJQ-UHFFFAOYSA-N
- Canonical SMILES
- CC(C(=O)NC1(C#N)(CCCCC1))Sc4nnc(C2CC2)n4(C3CC3)
- Standard InChI
- InChI=1S/C18H25N5OS/c1-12(16(24)20-18(11-19)9-3-2-4-10-18)25-17-22-21-15(13-5-6-13)23(17)14-7-8-14/h12-14H,2-10H2,1H3,(H,20,24)
- Stored Murcko scaffold
- n1nc(n(c1SC[CH]NC2CCCCC2)C3CC3)C4CC4
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.491 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.364
- 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 · 57264664