Molecule card · MolClass #44200
4249133
4249133: 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
- 4249133Mitochondrial Fusion · compound_name
- MolClass ID
- 44200
- InChIKey
- MKMCYIOAFSOYRZ-UHFFFAOYSA-N
- Canonical SMILES
- CN4C(=O)c5cc(C(=O)N1CCC2(CC1)(OCCO2))n(C)c5(c3ccccc34)
- Standard InChI
- InChI=1S/C21H23N3O4/c1-22-17(20(26)24-9-7-21(8-10-24)27-11-12-28-21)13-15-18(22)14-5-3-4-6-16(14)23(2)19(15)25/h3-6,13H,7-12H2,1-2H3
- Stored Murcko scaffold
- n1cc2cc([CH]N3CCC4(OCCO4)CC3)[nH]c2c5ccccc15
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.426 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.888
- 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 · 4249133