Molecule card · MolClass #40203
4241427
4241427: 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
- 4241427Mitochondrial Fusion · compound_name
- MolClass ID
- 40203
- InChIKey
- NEMXFARBHTWPOE-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1ccc3c(c1)NC(=O)C(N2CCOCC2)S3
- Standard InChI
- InChI=1S/C14H16N2O4S/c1-19-14(18)9-2-3-11-10(8-9)15-12(17)13(21-11)16-4-6-20-7-5-16/h2-3,8,13H,4-7H2,1H3,(H,15,17)
- Stored Murcko scaffold
- O1CCN(CC1)C2Sc3ccccc3N[CH]2
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.
- 4242351#48053
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 93.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.354 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.549
- 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 · 4241427