Molecule card · MolClass #28421
51086549
51086549: 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
- 51086549Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28421
- InChIKey
- JTODAQGIUNVRBF-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nnc(n1n2cccc2)SCC(=O)N(C)c3ccccc3
- Standard InChI
- InChI=1S/C16H17N5OS/c1-13-17-18-16(21(13)20-10-6-7-11-20)23-12-15(22)19(2)14-8-4-3-5-9-14/h3-11H,12H2,1-2H3
- Stored Murcko scaffold
- n1nc(SC[CH][N]c2ccccc2)n(c1)-n3cccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.361
- 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 · 51086549