Molecule card · MolClass #38366
14736749
14736749: 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
- 14736749Mitochondrial Fusion · compound_name
- MolClass ID
- 38366
- InChIKey
- XUMRJEGNGNTIHQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)CCC3=NN4c1ccccc1N(CCN2CCCCC2)C4(=NC3(=O))
- Standard InChI
- InChI=1S/C19H23N5O3/c25-17(26)9-8-14-18(27)20-19-23(13-12-22-10-4-1-5-11-22)15-6-2-3-7-16(15)24(19)21-14/h2-3,6-7H,1,4-5,8-13H2,(H,25,26)
- Stored Murcko scaffold
- N=1[CH]C=NN2C1N(c3ccccc32)CCN4CCCCC4
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.
- 1204956#15751
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.418 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.312
- 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 · 14736749