Molecule card · MolClass #43121
4240966
4240966: 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
- 4240966Mitochondrial Fusion · compound_name
- MolClass ID
- 43121
- InChIKey
- SCECNMVMCCDVHC-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)n3nnc2C(=O)N(C=Nc23)CC(=O)OCc4ccccc4
- Standard InChI
- InChI=1S/C20H17N5O4/c1-28-16-9-5-8-15(10-16)25-19-18(22-23-25)20(27)24(13-21-19)11-17(26)29-12-14-6-3-2-4-7-14/h2-10,13H,11-12H2,1H3
- Stored Murcko scaffold
- n1nn(-c2ccccc2)c3N=CN([CH]c13)C[CH]OCc4ccccc4
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.
- 7970041#43127
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.381 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.198
- 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 · 4240966