Molecule card · MolClass #39151
4248073
4248073: 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
- 4248073Mitochondrial Fusion · compound_name
- MolClass ID
- 39151
- InChIKey
- VCGACLKNSIZGSQ-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1ccc3c(c1)NC(=O)C(N2CCCC2)S3
- Standard InChI
- InChI=1S/C14H16N2O3S/c1-19-14(18)9-4-5-11-10(8-9)15-12(17)13(20-11)16-6-2-3-7-16/h4-5,8,13H,2-3,6-7H2,1H3,(H,15,17)
- Stored Murcko scaffold
- S1c2ccccc2N[CH]C1N3CCCC3
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
- 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
- 292.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.455
- 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 · 4248073