Molecule card · MolClass #45828
22412815
22412815: 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
- 22412815Mitochondrial Fusion · compound_name
- MolClass ID
- 45828
- InChIKey
- MNQHMISIOKYJTA-UHFFFAOYSA-N
- Canonical SMILES
- O=C3C=1CCCCC=1C(=O)N3(c2cccc(c2)OCCBr)
- Standard InChI
- InChI=1S/C16H16BrNO3/c17-8-9-21-12-5-3-4-11(10-12)18-15(19)13-6-1-2-7-14(13)16(18)20/h3-5,10H,1-2,6-9H2
- Stored Murcko scaffold
- c1ccc(cc1)-n2cc3c(c2)CCCC3
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
- 3
- 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
- 46.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.207 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3
- 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 · 22412815