Molecule card · MolClass #40294
4246118
4246118: 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
- 4246118Mitochondrial Fusion · compound_name
- MolClass ID
- 40294
- InChIKey
- VBQCZZTXBGVUNM-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1ccc3c(c1)NC(=O)C(N2CCCCC2)S3
- Standard InChI
- InChI=1S/C15H18N2O3S/c1-20-15(19)10-5-6-12-11(9-10)16-13(18)14(21-12)17-7-3-2-4-8-17/h5-6,9,14H,2-4,7-8H2,1H3,(H,16,18)
- Stored Murcko scaffold
- S1c2ccccc2N[CH]C1N3CCCCC3
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
- 83.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.382 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.813
- 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 · 4246118