Molecule card · MolClass #27272
14728117
14728117: 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
- 14728117Antifungal Pump Inhibitors · compound_name14728117Mitochondrial Fusion · compound_name
- MolClass ID
- 27272
- InChIKey
- XSRKAFTZNYRSSC-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nnc(c2nn(c(C)c12)c3cccc(c3)Cl)n4ncc(C#N)c4(N)
- Standard InChI
- InChI=1S/C17H13ClN8/c1-9-14-10(2)25(13-5-3-4-12(18)6-13)24-15(14)17(23-22-9)26-16(20)11(7-19)8-21-26/h3-6,8H,20H2,1-2H3
- Stored Murcko scaffold
- n1nc(c2nn(cc2c1)-c3ccccc3)-n4nccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.792 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.107
- 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 · 14728117
Mitochondrial Fusion
Dataset #19 · 14728117