Molecule card · MolClass #44971
14732811
14732811: 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
- 14732811Mitochondrial Fusion · compound_name
- MolClass ID
- 44971
- InChIKey
- KLNZWNUTOQQXNR-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1)N3c2nc(nc(O)c2SC3=S)SCC(=O)NC(C)CC
- Standard InChI
- InChI=1S/C19H22N4O3S3/c1-4-11(3)20-14(24)10-28-18-21-16-15(17(25)22-18)29-19(27)23(16)12-6-8-13(9-7-12)26-5-2/h6-9,11H,4-5,10H2,1-3H3,(H,20,24)(H,21,22,25)
- Stored Murcko scaffold
- n1cnc2c(S[CH]N2c3ccccc3)c1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 170.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 450.602 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.059
- 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 · 14732811