Molecule card · MolClass #44810
24798510
24798510: 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
- 24798510Mitochondrial Fusion · compound_name
- MolClass ID
- 44810
- InChIKey
- AVVATOINNAYQNT-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CC3C(=O)NCCN3(Cc1cccc(c1)Oc2ccccc2))NCCCn4cccn4
- Standard InChI
- InChI=1S/C25H29N5O3/c31-24(26-11-5-14-30-15-6-12-28-30)18-23-25(32)27-13-16-29(23)19-20-7-4-10-22(17-20)33-21-8-2-1-3-9-21/h1-4,6-10,12,15,17,23H,5,11,13-14,16,18-19H2,(H,26,31)(H,27,32)
- Stored Murcko scaffold
- n1cccn1CCCN[CH]CC2[CH]NCCN2Cc3cccc(Oc4ccccc4)c3
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
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 447.53 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.394
- 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 · 24798510