Molecule card · MolClass #29076
22414865
22414865: 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
- 22414865Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29076
- InChIKey
- GKPQIZGCLFSZOF-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc3c(c1)Nc2nccnc2S3
- Standard InChI
- InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)13-9-10(14-8)12-6-5-11-9/h1-6H,(H,11,13)
- Stored Murcko scaffold
- n1ccnc2Nc3ccccc3Sc12
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 201.249 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.099
- 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 · 22414865