Molecule card · MolClass #45112
24785435
24785435: 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
- 24785435Mitochondrial Fusion · compound_name
- MolClass ID
- 45112
- InChIKey
- VSQBBKPNQCOXEI-UHFFFAOYSA-N
- Canonical SMILES
- Cn3cc(CN1CCN(C)C(C1)c2ccccc2)c(n3)c4ccccc4(F)
- Standard InChI
- InChI=1S/C22H25FN4/c1-25-12-13-27(16-21(25)17-8-4-3-5-9-17)15-18-14-26(2)24-22(18)19-10-6-7-11-20(19)23/h3-11,14,21H,12-13,15-16H2,1-2H3
- Stored Murcko scaffold
- n1[nH]cc(c1-c2ccccc2)CN3CCNC(c4ccccc4)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
- 3
- 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
- 24.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.46 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.778
- 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 · 24785435