Molecule card · MolClass #52425
856965
856965: 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
- 856965Mitochondrial Fusion · compound_name
- MolClass ID
- 52425
- InChIKey
- VZHSXXUPQZBDOT-UHFFFAOYSA-N
- Canonical SMILES
- CCN3C=C(C(=O)NCCc1ccccc1)C(=O)c2cc(F)c(cc23)N4CCN(C)CC4
- Standard InChI
- InChI=1S/C25H29FN4O2/c1-3-29-17-20(25(32)27-10-9-18-7-5-4-6-8-18)24(31)19-15-21(26)23(16-22(19)29)30-13-11-28(2)12-14-30/h4-8,15-17H,3,9-14H2,1-2H3,(H,27,32)
- Stored Murcko scaffold
- c1ccc(cc1)CCN[CH]C2=CNc3cc(ccc3[CH]2)N4CCNCC4
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 436.523 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.269
- 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 · 856965