Molecule card · MolClass #49002
24829590
24829590: 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
- 24829590Mitochondrial Fusion · compound_name
- MolClass ID
- 49002
- InChIKey
- LKZMKXQIYSQRFC-UHFFFAOYSA-N
- Canonical SMILES
- CC1CC(C)CN(C1)C(=O)c2cc3cc(cc(c3(o2))Br)Br
- Standard InChI
- InChI=1S/C16H17Br2NO2/c1-9-3-10(2)8-19(7-9)16(20)14-5-11-4-12(17)6-13(18)15(11)21-14/h4-6,9-10H,3,7-8H2,1-2H3
- Stored Murcko scaffold
- o1c(cc2ccccc12)[CH]N3CCCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 33.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 415.119 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.679
- 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 · 24829590