Molecule card · MolClass #42950
24841687
24841687: 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
- 24841687Mitochondrial Fusion · compound_name
- MolClass ID
- 42950
- InChIKey
- KJUKQGITUIYQSM-ZWOKBUDYSA-N
- Canonical SMILES
- C#CCNC(=O)C2=CC(C1CCCCC1)C(CCCO)C(OCC)O2
- Standard InChI
- InChI=1S/C20H31NO4/c1-3-12-21-19(23)18-14-17(15-9-6-5-7-10-15)16(11-8-13-22)20(25-18)24-4-2/h1,14-17,20,22H,4-13H2,2H3,(H,21,23)/t16-,17-,20-/m0/s1
- Stored Murcko scaffold
- O1C=CC(CC1)C2CCCCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.465 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.037
- 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 · 24841687