Molecule card · MolClass #45389
862810
862810: 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
- 862810Mitochondrial Fusion · compound_name
- MolClass ID
- 45389
- InChIKey
- BRQJUXMVCVVPRO-UHFFFAOYSA-N
- Canonical SMILES
- Nc1nc(nn1c2ccccc2)N3C(=O)C4CC=CCC4(C3(=O))
- Standard InChI
- InChI=1S/C16H15N5O2/c17-15-18-16(19-21(15)10-6-2-1-3-7-10)20-13(22)11-8-4-5-9-12(11)14(20)23/h1-7,11-12H,8-9H2,(H2,17,18,19)
- Stored Murcko scaffold
- n1cn(nc1N2[CH]C3CC=CCC3[CH]2)-c4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.048
- 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 · 862810