Molecule card · MolClass #30500
3716322
3716322: 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
- 3716322Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30500
- InChIKey
- HMTRHIZZEVUPCO-UHFFFAOYSA-N
- Canonical SMILES
- CCc1nnc(n1(N))SCc2cn3c(C)cc(C)nc3(n2)
- Standard InChI
- InChI=1S/C13H17N7S/c1-4-11-17-18-13(20(11)14)21-7-10-6-19-9(3)5-8(2)15-12(19)16-10/h5-6H,4,7,14H2,1-3H3
- Stored Murcko scaffold
- n1nc(SCc2nc3ncccn3c2)[nH]c1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.388 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.062
- 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 · 3716322