Molecule card · MolClass #45531
7969837
7969837: 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
- 7969837Mitochondrial Fusion · compound_name
- MolClass ID
- 45531
- InChIKey
- DYILFBSXGUAUPJ-MSUUIHNZSA-N
- Canonical SMILES
- Cc1ccc(C)c3c1N(C)C(=NC(=O)CN2C(=O)CCC2(=O))S3
- Standard InChI
- InChI=1S/C16H17N3O3S/c1-9-4-5-10(2)15-14(9)18(3)16(23-15)17-11(20)8-19-12(21)6-7-13(19)22/h4-5H,6-8H2,1-3H3/b17-16-
- Stored Murcko scaffold
- N([CH]CN1[CH]CC[CH]1)=C2Sc3ccccc3N2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 95.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.572
- 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 · 7969837