Molecule card · MolClass #36192
24807049
24807049: 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
- 24807049Mitochondrial Fusion · compound_name
- MolClass ID
- 36192
- InChIKey
- WQKHMRDEDLDTLX-UHFFFAOYSA-N
- Canonical SMILES
- CC14(CNCC(C)(CN(C1)C3(O)(C(=O)Nc2ccc(cc23)Br))C4(=O))
- Standard InChI
- InChI=1S/C17H20BrN3O3/c1-15-6-19-7-16(2,13(15)22)9-21(8-15)17(24)11-5-10(18)3-4-12(11)20-14(17)23/h3-5,19,24H,6-9H2,1-2H3,(H,20,23)
- Stored Murcko scaffold
- c1ccc2c(c1)N[CH]C2N3CC4[CH]C(CNC4)C3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.263 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.5
- 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 · 24807049