Molecule card · MolClass #49470
24799493
24799493: 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
- 24799493Mitochondrial Fusion · compound_name
- MolClass ID
- 49470
- InChIKey
- BKWIAAHRGPGSJH-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)n4cc(CN2CCN(CC2)Cc3nccn3(C))c(n4)c5cccc(F)c5
- Standard InChI
- InChI=1S/C26H29FN6/c1-20-5-3-8-24(15-20)33-18-22(26(29-33)21-6-4-7-23(27)16-21)17-31-11-13-32(14-12-31)19-25-28-9-10-30(25)2/h3-10,15-16,18H,11-14,17,19H2,1-2H3
- Stored Murcko scaffold
- n1cc[nH]c1CN2CCN(Cc3cn(nc3-c4ccccc4)-c5ccccc5)CC2
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.
- 24781489#49797
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 42.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 444.548 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.932
- 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 · 24799493