Molecule card · MolClass #33890
7967295
7967295: 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
- 7967295Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33890
- InChIKey
- UZIFZOJYUHRJMD-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nc(c(C#N)c(C)c1(C))Sc3nnnn3(c2ccccc2)
- Standard InChI
- InChI=1S/C16H14N6S/c1-10-11(2)14(9-17)15(18-12(10)3)23-16-19-20-21-22(16)13-7-5-4-6-8-13/h4-8H,1-3H3
- Stored Murcko scaffold
- n1nc(Sc2ncccc2)n(n1)-c3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.389 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.519
- 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 · 7967295