Molecule card · MolClass #50648
17505910
17505910: 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
- 17505910Mitochondrial Fusion · compound_name
- MolClass ID
- 50648
- InChIKey
- BEKCYTFOMFBKPU-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccc(cc1)c2nc3c5c(ncn3(n2))c6ccccc6(CC45(CCCC4))
- Standard InChI
- InChI=1S/C23H20N4O/c28-17-9-7-15(8-10-17)21-25-22-19-20(24-14-27(22)26-21)18-6-2-1-5-16(18)13-23(19)11-3-4-12-23/h1-2,5-10,14,28H,3-4,11-13H2
- Stored Murcko scaffold
- n1cn2nc(nc2c3c1-c4ccccc4CC35CCCC5)-c6ccccc6
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.432 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.396
- 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 · 17505910