Molecule card · MolClass #48856
7969881
7969881: 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
- 7969881Mitochondrial Fusion · compound_name
- MolClass ID
- 48856
- InChIKey
- NDIDXLQYNPLUHV-UHFFFAOYSA-N
- Canonical SMILES
- CCN1CCN(CC1)C(c2ccccc2)c4c(O)n3nc(C)nc3s4
- Standard InChI
- InChI=1S/C18H23N5OS/c1-3-21-9-11-22(12-10-21)15(14-7-5-4-6-8-14)16-17(24)23-18(25-16)19-13(2)20-23/h4-8,15,24H,3,9-12H2,1-2H3
- Stored Murcko scaffold
- n1cnn2cc(sc12)C(c3ccccc3)N4CCNCC4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.475 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.116
- 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 · 7969881