Molecule card · MolClass #44861
14722778
14722778: 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
- 14722778Mitochondrial Fusion · compound_name
- MolClass ID
- 44861
- InChIKey
- HEGAPMRLXAQUBN-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccc4cc(CN(CC1CCCO1)S(=O)(=O)c2ccccc2)c5nnnn5(c4(c3))
- Standard InChI
- InChI=1S/C22H23N5O3S/c1-16-9-10-17-13-18(22-23-24-25-27(22)21(17)12-16)14-26(15-19-6-5-11-30-19)31(28,29)20-7-3-2-4-8-20/h2-4,7-10,12-13,19H,5-6,11,14-15H2,1H3
- Stored Murcko scaffold
- n1nc2c(cc3ccccc3n2n1)CN(Sc4ccccc4)CC5OCCC5
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 437.517 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.495
- 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 · 14722778