Molecule card · MolClass #36874
24800639
24800639: 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
- 24800639Mitochondrial Fusion · compound_name
- MolClass ID
- 36874
- InChIKey
- GEQQGMZBKWWBPS-RRPUWOKSSA-N
- Canonical SMILES
- CCn1ncc(c1(C))C3CC5CN(Cc2ccccc2(C))C(=O)C45(CCCN34)
- Standard InChI
- InChI=1S/C23H30N4O/c1-4-27-17(3)20(13-24-27)21-12-19-15-25(14-18-9-6-5-8-16(18)2)22(28)23(19)10-7-11-26(21)23/h5-6,8-9,13,19,21H,4,7,10-12,14-15H2,1-3H3/t19-,21-,23-/m0/s1
- Stored Murcko scaffold
- n1cc(c[nH]1)C2N3CCCC43[CH]N(Cc5ccccc5)CC4C2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.511 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.992
- 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 · 24800639