Molecule card · MolClass #36531
24799949
24799949: 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
- 24799949Mitochondrial Fusion · compound_name
- MolClass ID
- 36531
- InChIKey
- RKEDTVFJAZZGGD-UHFFFAOYSA-N
- Canonical SMILES
- COc4ccc(CN1CCN(CC1(CCO))Cc2cccn2c3ncccn3)c(C)c4(C)
- Standard InChI
- InChI=1S/C25H33N5O2/c1-19-20(2)24(32-3)8-7-21(19)16-29-14-13-28(17-22(29)9-15-31)18-23-6-4-12-30(23)25-26-10-5-11-27-25/h4-8,10-12,22,31H,9,13-18H2,1-3H3
- Stored Murcko scaffold
- n1cccnc1-n2cccc2CN3CCN(Cc4ccccc4)CC3
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.
- 24798729#38012
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 435.563 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.502
- 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 · 24799949