Molecule card · MolClass #49340
24811945
24811945: 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
- 24811945Mitochondrial Fusion · compound_name
- MolClass ID
- 49340
- InChIKey
- IGHSNESWYQWJKG-UHFFFAOYSA-N
- Canonical SMILES
- OCCN1CCN(CC1)c5ncnc3c5(c(cn3(c2ccc(cc2)Br))c4ccccc4)
- Standard InChI
- InChI=1S/C24H24BrN5O/c25-19-6-8-20(9-7-19)30-16-21(18-4-2-1-3-5-18)22-23(26-17-27-24(22)30)29-12-10-28(11-13-29)14-15-31/h1-9,16-17,31H,10-15H2
- Stored Murcko scaffold
- n1cnc(c2c1n(cc2-c3ccccc3)-c4ccccc4)N5CCNCC5
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.
- 24814165#49310
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 478.385 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.127
- 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 · 24811945