Molecule card · MolClass #41323
17505905
17505905: 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
- 17505905Mitochondrial Fusion · compound_name
- MolClass ID
- 41323
- InChIKey
- TYMIIMVBEWBJTR-KRGIHMKRSA-N
- Canonical SMILES
- CC(C)CC(C(=O)O)N1C(=O)C2C3CC(C2(C1(=O)))C(C3Br)Br
- Standard InChI
- InChI=1S/C15H19Br2NO4/c1-5(2)3-8(15(21)22)18-13(19)9-6-4-7(10(9)14(18)20)12(17)11(6)16/h5-12H,3-4H2,1-2H3,(H,21,22)/t6-,7+,8?,9+,10-,11?,12?
- Stored Murcko scaffold
- [N]1[CH]C2C([CH]1)C3CCC2C3
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
- 5
- 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
- 74.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 437.123 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.445
- 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 · 17505905