Molecule card · MolClass #44628
24781534
24781534: 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
- 24781534Mitochondrial Fusion · compound_name
- MolClass ID
- 44628
- InChIKey
- XLZXIHLNWHQIBB-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)CC(C)(C)CNC(=O)CC3C(=O)NCCN3(Cc1ccc(cc1)c2ccccc2)
- Standard InChI
- InChI=1S/C26H36N4O2/c1-26(2,19-29(3)4)18-28-24(31)16-23-25(32)27-14-15-30(23)17-20-10-12-22(13-11-20)21-8-6-5-7-9-21/h5-13,23H,14-19H2,1-4H3,(H,27,32)(H,28,31)
- Stored Murcko scaffold
- c1ccc(cc1)-c2ccc(cc2)CN3C[CH]NCC3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 436.591 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.011
- 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 · 24781534