Molecule card · MolClass #51460
14741774
14741774: 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
- 14741774Mitochondrial Fusion · compound_name
- MolClass ID
- 51460
- InChIKey
- LMLSKHAUJHAQFO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)OCC(=O)N2CCN(CC2)c5nnc(c3ccc(C)cc3)c4ccccc45
- Standard InChI
- InChI=1S/C28H28N4O2/c1-20-7-11-22(12-8-20)27-24-5-3-4-6-25(24)28(30-29-27)32-17-15-31(16-18-32)26(33)19-34-23-13-9-21(2)10-14-23/h3-14H,15-19H2,1-2H3
- Stored Murcko scaffold
- n1nc(c2ccccc2c1-c3ccccc3)N4CCN([CH]COc5ccccc5)CC4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 452.549 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.997
- 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 · 14741774