Molecule card · MolClass #45695
4247695
4247695: 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
- 4247695Mitochondrial Fusion · compound_name
- MolClass ID
- 45695
- InChIKey
- BKFZXQAEDHCSNM-FRKPEAEDSA-N
- Canonical SMILES
- CC1(C)(CC(=O)C(C=NC(CCC(N)=O)C(=O)O)=C(O)C1)
- Standard InChI
- InChI=1S/C14H20N2O5/c1-14(2)5-10(17)8(11(18)6-14)7-16-9(13(20)21)3-4-12(15)19/h7,9,17H,3-6H2,1-2H3,(H2,15,19)(H,20,21)/b16-7+
- Stored Murcko scaffold
- C=1[CH]CCCC1
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 130.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.32 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -2.632
- 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 · 4247695