Molecule card · MolClass #38948
4247816
4247816: 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
- 4247816Mitochondrial Fusion · compound_name
- MolClass ID
- 38948
- InChIKey
- MJVVGYPTALETFP-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C3C(C)CC=2NC(=O)CC(c1ccccc1)C=2C3(=O)
- Standard InChI
- InChI=1S/C18H19NO4/c1-10-8-13-16(17(21)15(10)18(22)23-2)12(9-14(20)19-13)11-6-4-3-5-7-11/h3-7,10,12,15H,8-9H2,1-2H3,(H,19,20)
- Stored Murcko scaffold
- c1ccc(cc1)C2C=3[CH]CCCC3N[CH]C2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.953
- 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 · 4247816