Molecule card · MolClass #49393
24807728
24807728: 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
- 24807728Mitochondrial Fusion · compound_name
- MolClass ID
- 49393
- InChIKey
- CTOKHJVMZICUCU-UHFFFAOYSA-N
- Canonical SMILES
- CCc3ccc4N=C(NN=C(c1ccc(cc1)N2CCOCC2)c4(c3))c5ccncc5
- Standard InChI
- InChI=1S/C25H25N5O/c1-2-18-3-8-23-22(17-18)24(28-29-25(27-23)20-9-11-26-12-10-20)19-4-6-21(7-5-19)30-13-15-31-16-14-30/h3-12,17H,2,13-16H2,1H3,(H,27,29)
- Stored Murcko scaffold
- n1ccc(cc1)C2=Nc3ccccc3C(=NN2)c4ccc(cc4)N5CCOCC5
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 411.5 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.263
- 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 · 24807728