Molecule card · MolClass #32961
3716222
3716222: 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
- 3716222Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32961
- InChIKey
- LSHNDDFEGLZCHD-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)c3cnnn3(c1ccc(cc1)c2csc(N)n2)
- Standard InChI
- InChI=1S/C15H17N5S/c1-15(2,3)13-8-17-19-20(13)11-6-4-10(5-7-11)12-9-21-14(16)18-12/h4-9H,1-3H3,(H2,16,18)
- Stored Murcko scaffold
- n1nn(cc1)-c2ccc(cc2)-c3ncsc3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.396 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.217
- 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 · 3716222