Molecule card · MolClass #30138
56316452
56316452: 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
- 56316452Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30138
- InChIKey
- HYNFZCLWXJSZRE-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nnc(O)c3c(NC(=O)CSc1nncs1)oc(C)c23
- Standard InChI
- InChI=1S/C12H11N5O3S2/c1-5-8-6(2)20-11(9(8)10(19)16-15-5)14-7(18)3-21-12-17-13-4-22-12/h4H,3H2,1-2H3,(H,14,18)(H,16,19)
- Stored Murcko scaffold
- n1ncc2c(c1)coc2N[CH]CSc3nncs3
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
- 7
- 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
- 167.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.167
- 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 · 56316452