Molecule card · MolClass #47004
24811168
24811168: 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
- 24811168Mitochondrial Fusion · compound_name
- MolClass ID
- 47004
- InChIKey
- PYZGAFABTPGNIH-VUTHCHCSSA-N
- Canonical SMILES
- CCCOc1ccc(cc1)N2C(=O)CC(C2(=O))N4CCN(CCN=CC3C(=O)CC(C)(C)CC3(=O))CC4
- Standard InChI
- InChI=1S/C28H38N4O5/c1-4-15-37-21-7-5-20(6-8-21)32-26(35)16-23(27(32)36)31-13-11-30(12-14-31)10-9-29-19-22-24(33)17-28(2,3)18-25(22)34/h5-8,19,22-23H,4,9-18H2,1-3H3/b29-19+
- Stored Murcko scaffold
- N(=CC1[CH]CCC[CH]1)CCN2CCN(CC2)C3[CH]N([CH]C3)c4ccccc4
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 510.626 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.199
- 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 · 24811168