Molecule card · MolClass #40629
24811423
24811423: 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
- 24811423Mitochondrial Fusion · compound_name
- MolClass ID
- 40629
- InChIKey
- VLYQSNJHXONXBM-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccsc1C3C(C#N)=C(N)N(C=2CC(C)(C)CC(=O)C=23)N(C)C
- Standard InChI
- InChI=1S/C19H24N4OS/c1-11-6-7-25-17(11)15-12(10-20)18(21)23(22(4)5)13-8-19(2,3)9-14(24)16(13)15/h6-7,15H,8-9,21H2,1-5H3
- Stored Murcko scaffold
- s1cccc1C2C=CNC3=C2[CH]CCC3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.487 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.029
- 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 · 24811423