Molecule card · MolClass #44979
4260611
4260611: 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
- 4260611Mitochondrial Fusion · compound_name
- MolClass ID
- 44979
- InChIKey
- YEUSJJGGEJOJAD-UHFFFAOYSA-N
- Canonical SMILES
- CCC2=NN1C(=O)C=C(N=C1S2)N3CCN(CC3)c5cc(C)nc4ccccc45
- Standard InChI
- InChI=1S/C21H22N6OS/c1-3-19-24-27-20(28)13-18(23-21(27)29-19)26-10-8-25(9-11-26)17-12-14(2)22-16-7-5-4-6-15(16)17/h4-7,12-13H,3,8-11H2,1-2H3
- Stored Murcko scaffold
- n1ccc(c2ccccc12)N3CCN(C=4N=C5SC=NN5[CH]C4)CC3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 406.506 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.329
- 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 · 4260611