Molecule card · MolClass #47136
24803088
24803088: 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
- 24803088Mitochondrial Fusion · compound_name
- MolClass ID
- 47136
- InChIKey
- NINGCGPPNDQCGX-UHFFFAOYSA-N
- Canonical SMILES
- CCC=2CC(O)(c1ccc(cc1)Br)N(N=2)C(=O)c3ccccc3Br
- Standard InChI
- InChI=1S/C18H16Br2N2O2/c1-2-14-11-18(24,12-7-9-13(19)10-8-12)22(21-14)17(23)15-5-3-4-6-16(15)20/h3-10,24H,2,11H2,1H3
- Stored Murcko scaffold
- N1=CCC(c2ccccc2)N1[CH]c3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 452.14 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.181
- 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 · 24803088