Molecule card · MolClass #44802
24782352
24782352: 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
- 24782352Mitochondrial Fusion · compound_name
- MolClass ID
- 44802
- InChIKey
- XKQITKLRHUFZTL-UHFFFAOYSA-N
- Canonical SMILES
- CN(Cc1ccncn1)C(=O)CC4C(=O)NCCN4(Cc2cccc(c2)Oc3ccccc3)
- Standard InChI
- InChI=1S/C25H27N5O3/c1-29(17-20-10-11-26-18-28-20)24(31)15-23-25(32)27-12-13-30(23)16-19-6-5-9-22(14-19)33-21-7-3-2-4-8-21/h2-11,14,18,23H,12-13,15-17H2,1H3,(H,27,32)
- Stored Murcko scaffold
- n1cnc(cc1)C[N][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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 445.515 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.297
- 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 · 24782352