Molecule card · MolClass #46028
4257304
4257304: 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
- 4257304Mitochondrial Fusion · compound_name
- MolClass ID
- 46028
- InChIKey
- BAQKYWBIXFKGSM-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CC23(CC1CC(CC(C1)C2)C3))Nn4cnnc4
- Standard InChI
- InChI=1S/C14H20N4O/c19-13(17-18-8-15-16-9-18)7-14-4-10-1-11(5-14)3-12(2-10)6-14/h8-12H,1-7H2,(H,17,19)
- Stored Murcko scaffold
- n1ncn(c1)N[CH]CC23CC4CC(CC(C4)C2)C3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 260.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.435
- 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 · 4257304