Molecule card · MolClass #39832
17513051
17513051: 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
- 17513051Mitochondrial Fusion · compound_name
- MolClass ID
- 39832
- InChIKey
- XMIAEICUKREDCZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(C[n+]3cc(c1ccccc1)n2CCCc23)N6c4ccccc4Sc5ccccc56
- Standard InChI
- InChI=1S/C26H22N3OS/c30-26(29-20-11-4-6-13-23(20)31-24-14-7-5-12-21(24)29)18-27-17-22(19-9-2-1-3-10-19)28-16-8-15-25(27)28/h1-7,9-14,17H,8,15-16,18H2/q+1
- Stored Murcko scaffold
- S1c2ccccc2N([CH]C[n+]3cc(-c4ccccc4)n5c3CCC5)c6ccccc16
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 424.539 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.664
- 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 · 17513051