Molecule card · MolClass #49403
24806920
24806920: 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
- 24806920Mitochondrial Fusion · compound_name
- MolClass ID
- 49403
- InChIKey
- YXRQVJPCKRPJEE-UHFFFAOYSA-N
- Canonical SMILES
- COc3cc(NC(=O)c1ccc(cc1)C(C)(C)C)c(cc3(NC(=O)CN2CCCCC2))OC
- Standard InChI
- InChI=1S/C26H35N3O4/c1-26(2,3)19-11-9-18(10-12-19)25(31)28-21-16-22(32-4)20(15-23(21)33-5)27-24(30)17-29-13-7-6-8-14-29/h9-12,15-16H,6-8,13-14,17H2,1-5H3,(H,27,30)(H,28,31)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]Nc2ccc(cc2)N[CH]CN3CCCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 453.575 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.283
- 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 · 24806920