Molecule card · MolClass #44997
7966963
7966963: 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
- 7966963Mitochondrial Fusion · compound_name
- MolClass ID
- 44997
- InChIKey
- LXXPXDFZUMNNKH-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cn1cc2CCCCCc2(n1))NC3CCN(CC3)Cc4ccccc4
- Standard InChI
- InChI=1S/C22H30N4O/c27-22(17-26-16-19-9-5-2-6-10-21(19)24-26)23-20-11-13-25(14-12-20)15-18-7-3-1-4-8-18/h1,3-4,7-8,16,20H,2,5-6,9-15,17H2,(H,23,27)
- Stored Murcko scaffold
- n1c2c(cn1C[CH]NC3CCN(Cc4ccccc4)CC3)CCCCC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.501 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.379
- 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 · 7966963