Molecule card · MolClass #45050
4250443
4250443: 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
- 4250443Mitochondrial Fusion · compound_name
- MolClass ID
- 45050
- InChIKey
- SDFOAZKSFMKURE-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CN3C=C(C(=O)N1CCOCC1)c4c2ccccc2n(C)c4(C3(=O))
- Standard InChI
- InChI=1S/C21H25N3O3/c1-14(2)12-24-13-16(20(25)23-8-10-27-11-9-23)18-15-6-4-5-7-17(15)22(3)19(18)21(24)26/h4-7,13-14H,8-12H2,1-3H3
- Stored Murcko scaffold
- n1cc([CH]N2CCOCC2)c3c(c1)[nH]c4ccccc43
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
- 5
- 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
- 54.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.442 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.538
- 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 · 4250443