Molecule card · MolClass #49700
24786442
24786442: 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
- 24786442Mitochondrial Fusion · compound_name
- MolClass ID
- 49700
- InChIKey
- XKGYMEZDXUIVFP-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(C)c(c1)N2CCN(CC2)C(Nc3ccc4nc(cc(C)c4(c3))N5CCN(C)CC5)=S
- Standard InChI
- InChI=1S/C28H36N6S/c1-20-5-6-21(2)26(17-20)32-13-15-34(16-14-32)28(35)29-23-7-8-25-24(19-23)22(3)18-27(30-25)33-11-9-31(4)10-12-33/h5-8,17-19H,9-16H2,1-4H3,(H,29,35)
- Stored Murcko scaffold
- n1c2ccc(cc2ccc1N3CCNCC3)N[CH]N4CCN(c5ccccc5)CC4
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 488.693 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.208
- 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 · 24786442