Molecule card · MolClass #43817
24798943
24798943: 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
- 24798943Mitochondrial Fusion · compound_name
- MolClass ID
- 43817
- InChIKey
- KBHSKCNUGNLSLA-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C1(CCN(CC1)C(=O)Cn2cnnn2)Cc3ccc(cc3)OC
- Standard InChI
- InChI=1S/C19H25N5O4/c1-3-28-18(26)19(12-15-4-6-16(27-2)7-5-15)8-10-23(11-9-19)17(25)13-24-14-20-21-22-24/h4-7,14H,3,8-13H2,1-2H3
- Stored Murcko scaffold
- n1ncn(n1)C[CH]N2CCC(Cc3ccccc3)CC2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.434 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.745
- 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 · 24798943