Molecule card · MolClass #26877
14729514
14729514: 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
- 14729514Antifungal Pump Inhibitors · compound_name14729514Mitochondrial Fusion · compound_name
- MolClass ID
- 26877
- InChIKey
- GGKFHDLXEDMNNC-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(C)n1c2c(ccs2)c3cc4nc(C)c(c(O)n4(n3))Cl
- Standard InChI
- InChI=1S/C17H15ClN4OS/c1-9-4-5-10(2)21(9)17-12(6-7-24-17)13-8-14-19-11(3)15(18)16(23)22(14)20-13/h4-8,23H,1-3H3
- Stored Murcko scaffold
- n1cccn2nc(cc12)-c3ccsc3-n4cccc4
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.
- 14729515#40731
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 83.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.847 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.142
- 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 · 14729514
Mitochondrial Fusion
Dataset #19 · 14729514