Molecule card · MolClass #29981
14728227
14728227: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 14728227Antifungal Pump Inhibitors · compound_name14728227Mitochondrial Fusion · compound_name
- MolClass ID
- 29981
- InChIKey
- QUPVHQKXGPDVGW-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)n3nc(C)c2nc(nnc23)SC
- Standard InChI
- InChI=1S/C13H13N5S/c1-8-4-6-10(7-5-8)18-12-11(9(2)17-18)14-13(19-3)16-15-12/h4-7H,1-3H3
- Stored Murcko scaffold
- n1nc2c(nc1)cnn2-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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.662
- 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 · 14728227
Mitochondrial Fusion
Dataset #19 · 14728227