Molecule card · MolClass #47744
4240697
4240697: 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
- 4240697Mitochondrial Fusion · compound_name
- MolClass ID
- 47744
- InChIKey
- MKDBYDISWJUIAK-OQLLNIDSSA-N
- Canonical SMILES
- CC2(C)(CC(=O)C(C=NCCN1CCNC1(=O))=C(O)C2)
- Standard InChI
- InChI=1S/C14H21N3O3/c1-14(2)7-11(18)10(12(19)8-14)9-15-3-5-17-6-4-16-13(17)20/h9,18H,3-8H2,1-2H3,(H,16,20)/b15-9+
- Stored Murcko scaffold
- N(=CC=1[CH]CCCC1)CCN2[CH]NCC2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.189
- 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 · 4240697