Molecule card · MolClass #51530
14739479
14739479: 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
- 14739479Mitochondrial Fusion · compound_name
- MolClass ID
- 51530
- InChIKey
- KPGUJJUHYIGAGU-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)CSc2nnc(c(O)n2)c3ccccc3(N)
- Standard InChI
- InChI=1S/C17H16N4OS/c1-11-6-8-12(9-7-11)10-23-17-19-16(22)15(20-21-17)13-4-2-3-5-14(13)18/h2-9H,10,18H2,1H3,(H,19,21,22)
- Stored Murcko scaffold
- n1nc(cnc1SCc2ccccc2)-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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.402 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.146
- 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.
Mitochondrial Fusion
Dataset #19 · 14739479