Molecule card · MolClass #26529
24817066
24817066: 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
- 24817066Antifungal Pump Inhibitors · compound_name24817066Mitochondrial Fusion · compound_name
- MolClass ID
- 26529
- InChIKey
- ZQBABYKKGGULNJ-UHFFFAOYSA-N
- Canonical SMILES
- Nc1cccc(c1)n2nnc(C(N)=O)c2Sc3c(nns3)C(N)=O
- Standard InChI
- InChI=1S/C12H10N8O2S2/c13-5-2-1-3-6(4-5)20-11(7(9(14)21)16-18-20)23-12-8(10(15)22)17-19-24-12/h1-4H,13H2,(H2,14,21)(H2,15,22)
- Stored Murcko scaffold
- n1ncc(s1)Sc2cnnn2-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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 222.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.393 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.961
- 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 · 24817066
Mitochondrial Fusion
Dataset #19 · 24817066