Molecule card · MolClass #41973
845888
845888: 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
- 845888Mitochondrial Fusion · compound_name
- MolClass ID
- 41973
- InChIKey
- GPKHYEGVIIWOKA-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NC(C(C)C)C(=O)N1CCCC1(C(N)=O)
- Standard InChI
- InChI=1S/C21H38N4O5/c1-12(2)11-14(23-20(29)30-21(5,6)7)18(27)24-16(13(3)4)19(28)25-10-8-9-15(25)17(22)26/h12-16H,8-11H2,1-7H3,(H2,22,26)(H,23,29)(H,24,27)
- Stored Murcko scaffold
- [N]1CCCC1
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.
- LOPAC 00675#228
- LOPAC 00579#256
- LOPAC 01164#955
- LOPAC 01218#1037
- Captopril#1334
- 94740-40-6#3354
- 94740-40-6#7691
- 443600#9613
- 3214396#11704
- 1940#18220
- 295#18810
- 596#19106
- 1330#19819
- 2376#20824
- 4452#22796
- ZINC31156552#23730
- HMDB11173#24219
- HMDB11174#24220
- 844194#29829
- 85200977#31396
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 13
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 130.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 426.551 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.072
- 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 · 845888