Molecule card · MolClass #49406
24805222
24805222: 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
- 24805222Mitochondrial Fusion · compound_name
- MolClass ID
- 49406
- InChIKey
- AOUWTGIEFIEWFQ-UHFFFAOYSA-N
- Canonical SMILES
- CCC3C(c1ccccc1)N(C)C(CC3(O)(c2ccccc2))c4ccccc4
- Standard InChI
- InChI=1S/C26H29NO/c1-3-23-25(21-15-9-5-10-16-21)27(2)24(20-13-7-4-8-14-20)19-26(23,28)22-17-11-6-12-18-22/h4-18,23-25,28H,3,19H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)C2NC(c3ccccc3)CC(c4ccccc4)C2
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.
- 24811029#49351
- 14724231#51879
- RJC 03612#80636
- CC(C)C1C(NC(CC1(O)c1ccc(F)cc1)c1ccccc1)c1ccccc1#150954
- COc1ccccc1C1(O)CC(N(C)C(C1)c1ccccc1)c1ccccc1#153301
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 23.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.516 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.852
- 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 · 24805222