Molecule card · MolClass #52214
4241195
4241195: 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
- 4241195Mitochondrial Fusion · compound_name
- MolClass ID
- 52214
- InChIKey
- OMSOQKOICUVLSK-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C=3N=C2N(CCCS2)C(=O)C=3(C#N)
- Standard InChI
- InChI=1S/C15H13N3O2S/c1-20-11-5-3-10(4-6-11)13-12(9-16)14(19)18-7-2-8-21-15(18)17-13/h3-6H,2,7-8H2,1H3
- Stored Murcko scaffold
- N1=C2SCCCN2[CH]C=C1c3ccccc3
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.
- 4254963#32114
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.349 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.827
- 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 · 4241195