Molecule card · MolClass #46625
7967083
7967083: 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
- 7967083Mitochondrial Fusion · compound_name
- MolClass ID
- 46625
- InChIKey
- AAJJHYDKLWTJCD-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cn3ncc2COc1ccccc1c23)N4CCN(CC4)c5ccccn5
- Standard InChI
- InChI=1S/C21H21N5O2/c27-20(25-11-9-24(10-12-25)19-7-3-4-8-22-19)14-26-21-16(13-23-26)15-28-18-6-2-1-5-17(18)21/h1-8,13H,9-12,14-15H2
- Stored Murcko scaffold
- n1ccccc1N2CCN([CH]Cn3ncc4c3-c5ccccc5OC4)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.425 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.951
- 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 · 7967083