Molecule card · MolClass #45318
24806833
24806833: 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
- 24806833Mitochondrial Fusion · compound_name
- MolClass ID
- 45318
- InChIKey
- YIRMQZWLDKAXCU-UHFFFAOYSA-N
- Canonical SMILES
- CCC=2CC(O)(c1ccc(cc1)Br)N(N=2)C(=O)COc3ccccc3
- Standard InChI
- InChI=1S/C19H19BrN2O3/c1-2-16-12-19(24,14-8-10-15(20)11-9-14)22(21-16)18(23)13-25-17-6-4-3-5-7-17/h3-11,24H,2,12-13H2,1H3
- Stored Murcko scaffold
- N1=CCC(c2ccccc2)N1[CH]COc3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 403.27 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.065
- 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 · 24806833