Molecule card · MolClass #46417
4256647
4256647: 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
- 4256647Mitochondrial Fusion · compound_name
- MolClass ID
- 46417
- InChIKey
- JLTUVXRREGKHGO-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)C2=C(C)N(c1ccccc1)C(N=C2N3CCN(CC3)C(=O)C4CCCO4)=S
- Standard InChI
- InChI=1S/C22H26N4O3S/c1-15-19(16(2)27)20(23-22(30)26(15)17-7-4-3-5-8-17)24-10-12-25(13-11-24)21(28)18-9-6-14-29-18/h3-5,7-8,18H,6,9-14H2,1-2H3
- Stored Murcko scaffold
- N=1[CH]N(C=CC1N2CCN([CH]C3OCCC3)CC2)c4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 426.534 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.158
- 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 · 4256647