Molecule card · MolClass #46269
7966418
7966418: 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
- 7966418Mitochondrial Fusion · compound_name
- MolClass ID
- 46269
- InChIKey
- WYPTXDSZVQEKEF-UHFFFAOYSA-N
- Canonical SMILES
- O=C4C(=O)C(=C4(NCc1ccc(cc1)C(=O)N2CC=C(CC2)c3ccccc3))N5CCOCC5
- Standard InChI
- InChI=1S/C27H27N3O4/c31-25-23(24(26(25)32)29-14-16-34-17-15-29)28-18-19-6-8-22(9-7-19)27(33)30-12-10-21(11-13-30)20-4-2-1-3-5-20/h1-10,28H,11-18H2
- Stored Murcko scaffold
- O1CCN(C=2[CH][CH]C2NCc3ccc(cc3)[CH]N4CC=C(c5ccccc5)CC4)CC1
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 457.522 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.524
- 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 · 7966418