Molecule card · MolClass #42705
4246681
4246681: 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
- 4246681Mitochondrial Fusion · compound_name
- MolClass ID
- 42705
- InChIKey
- LSHJVXMDGBZOCB-UHFFFAOYSA-N
- Canonical SMILES
- Cc4nnc5N(C1CCCCC1)C(=O)c3c2CCCc2sc3n45
- Standard InChI
- InChI=1S/C17H20N4OS/c1-10-18-19-17-20(10)16-14(12-8-5-9-13(12)23-16)15(22)21(17)11-6-3-2-4-7-11/h11H,2-9H2,1H3
- Stored Murcko scaffold
- n1nc2n(c1)-c3sc4c(c3[CH]N2C5CCCCC5)CCC4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.434 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.681
- 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 · 4246681