Molecule card · MolClass #37699
4248881
4248881: 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
- 4248881Mitochondrial Fusion · compound_name
- MolClass ID
- 37699
- InChIKey
- LJJKIHVLLJCFRC-UHFFFAOYSA-N
- Canonical SMILES
- COCCNC(=O)C1CCCN(C1)C3=NN2C(=O)C=C(C)N=C2S3
- Standard InChI
- InChI=1S/C15H21N5O3S/c1-10-8-12(21)20-14(17-10)24-15(18-20)19-6-3-4-11(9-19)13(22)16-5-7-23-2/h8,11H,3-7,9H2,1-2H3,(H,16,22)
- Stored Murcko scaffold
- N=1C=C[CH]N2N=C(SC12)N3CCCCC3
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.426 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.451
- 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 · 4248881