Molecule card · MolClass #39748
24806501
24806501: 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
- 24806501Mitochondrial Fusion · compound_name
- MolClass ID
- 39748
- InChIKey
- YPVMVWFHOJLRSK-UHFFFAOYSA-N
- Canonical SMILES
- CN2C(CC(=O)Nc1ccc(cc1)Br)c3ccccc3(CC2(C)(C))
- Standard InChI
- InChI=1S/C20H23BrN2O/c1-20(2)13-14-6-4-5-7-17(14)18(23(20)3)12-19(24)22-16-10-8-15(21)9-11-16/h4-11,18H,12-13H2,1-3H3,(H,22,24)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]CC2NCCc3ccccc32
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.
- 24807740#39809
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 32.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.314 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.293
- 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 · 24806501