Molecule card · MolClass #52312
863812
863812: 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
- 863812Mitochondrial Fusion · compound_name
- MolClass ID
- 52312
- InChIKey
- NZJBMSHLTOVMEM-UHFFFAOYSA-N
- Canonical SMILES
- CSc4nc3c2c1CCCc1c(nc2sc3c(n4)N5CCN(CCO)CC5)c6ccco6
- Standard InChI
- InChI=1S/C23H25N5O2S2/c1-31-23-25-19-17-14-4-2-5-15(14)18(16-6-3-13-30-16)24-22(17)32-20(19)21(26-23)28-9-7-27(8-10-28)11-12-29/h3,6,13,29H,2,4-5,7-12H2,1H3
- Stored Murcko scaffold
- n1cnc(c2sc3nc(-c4occc4)c5c(c3c12)CCC5)N6CCNCC6
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
- 132.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 467.61 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.001
- 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 · 863812