Molecule card · MolClass #50052
22407555
22407555: 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
- 22407555Mitochondrial Fusion · compound_name
- MolClass ID
- 50052
- InChIKey
- RATWPNWVUUMXKZ-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCN(CC1)c5nc(CN2CCCCC2)nc3c5(c(cs3)c4ccccc4)
- Standard InChI
- InChI=1S/C24H30N4S/c1-18-10-14-28(15-11-18)23-22-20(19-8-4-2-5-9-19)17-29-24(22)26-21(25-23)16-27-12-6-3-7-13-27/h2,4-5,8-9,17-18H,3,6-7,10-16H2,1H3
- Stored Murcko scaffold
- n1c(nc(c2c1scc2-c3ccccc3)N4CCCCC4)CN5CCCCC5
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
- 4
- 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
- 60.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 406.589 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.584
- 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 · 22407555