Molecule card · MolClass #41221
859507
859507: 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
- 859507Mitochondrial Fusion · compound_name
- MolClass ID
- 41221
- InChIKey
- NREFQBVXBYJUDS-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCc2c(C1)sc3NC(NC(=O)c23)c5cn(Cc4ccccc4)c6ccccc56
- Standard InChI
- InChI=1S/C25H24N4OS/c1-28-12-11-18-21(15-28)31-25-22(18)24(30)26-23(27-25)19-14-29(13-16-7-3-2-4-8-16)20-10-6-5-9-17(19)20/h2-10,14,23,27H,11-13,15H2,1H3,(H,26,30)
- Stored Murcko scaffold
- s1c2NC(N[CH]c2c3c1CNCC3)c4cn(c5ccccc54)Cc6ccccc6
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 428.551 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.968
- 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 · 859507