Molecule card · MolClass #46595
14733645
14733645: 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
- 14733645Mitochondrial Fusion · compound_name
- MolClass ID
- 46595
- InChIKey
- HIIJOKALACZHSK-UHFFFAOYSA-N
- Canonical SMILES
- CCC4(C)(Cc1ccccc1C(=NC3=C(C)N(C)N(c2ccccc2)C3(=O))N4)
- Standard InChI
- InChI=1S/C23H26N4O/c1-5-23(3)15-17-11-9-10-14-19(17)21(25-23)24-20-16(2)26(4)27(22(20)28)18-12-7-6-8-13-18/h6-14H,5,15H2,1-4H3,(H,24,25)
- Stored Murcko scaffold
- N(C1=CNN([CH]1)c2ccccc2)=C3NCCc4ccccc34
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 374.48 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.052
- 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 · 14733645