Molecule card · MolClass #26706
26657448
26657448: 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
- 26657448Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26706
- InChIKey
- NSRZLORKVVVKSA-UHFFFAOYSA-O
- Canonical SMILES
- CC(=O)Nc3nc(C)c(c1csc(n1)[N+]c2ccccn2)s3
- Standard InChI
- InChI=1S/C14H13N5OS2/c1-8-12(22-14(16-8)17-9(2)20)10-7-21-13(18-10)19-11-5-3-4-6-15-11/h3-7H,1-2H3,(H,15,18,19)(H,16,17,20)/p+1
- Stored Murcko scaffold
- n1csc(c1)-c2nc(sc2)[NH2+]c3ncccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 140.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.427 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.381
- 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 · 26657448