Molecule card · MolClass #41490
24794580
24794580: 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
- 24794580Mitochondrial Fusion · compound_name
- MolClass ID
- 41490
- InChIKey
- FQHGSRAUQYSPAW-UHFFFAOYSA-N
- Canonical SMILES
- Cn1cc(c(n1)C(=O)NN2C(=O)C3C5C=CC(C3(C2(=O)))C45(CC4))Br
- Standard InChI
- InChI=1S/C16H15BrN4O3/c1-20-6-9(17)12(18-20)13(22)19-21-14(23)10-7-2-3-8(11(10)15(21)24)16(7)4-5-16/h2-3,6-8,10-11H,4-5H2,1H3,(H,19,22)
- Stored Murcko scaffold
- n1[nH]ccc1[CH]NN2[CH]C3C([CH]2)C4C=CC3C54CC5
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.219 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.364
- 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 · 24794580