Molecule card · MolClass #52160
4247347
4247347: 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
- 4247347Mitochondrial Fusion · compound_name
- MolClass ID
- 52160
- InChIKey
- RQMUJRQFJXFLLI-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc3cc(CCNC(=O)c1ccc(o1)Br)c(O)nc3(cc2(C))
- Standard InChI
- InChI=1S/C18H17BrN2O3/c1-10-7-13-9-12(17(22)21-14(13)8-11(10)2)5-6-20-18(23)15-3-4-16(19)24-15/h3-4,7-9H,5-6H2,1-2H3,(H,20,23)(H,21,22)
- Stored Murcko scaffold
- n1cc(cc2ccccc12)CCN[CH]c3occc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.243 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.102
- 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 · 4247347