Molecule card · MolClass #32348
849460
849460: 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
- 849460Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32348
- InChIKey
- HNLHULRRJAWBDY-UHFFFAOYSA-N
- Canonical SMILES
- Nc3nc(NCc1cccs1)nn3(c2ccccc2)
- Standard InChI
- InChI=1S/C13H13N5S/c14-12-16-13(15-9-11-7-4-8-19-11)17-18(12)10-5-2-1-3-6-10/h1-8H,9H2,(H3,14,15,16,17)
- Stored Murcko scaffold
- n1cn(nc1NCc2sccc2)-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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.882
- 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 · 849460