Molecule card · MolClass #43083
24785426
24785426: 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
- 24785426Mitochondrial Fusion · compound_name
- MolClass ID
- 43083
- InChIKey
- MUZZSWQDCOQFEZ-UHFFFAOYSA-N
- Canonical SMILES
- Cn1nnnc1SCc4cc(C3C(C#N)=C(N)OC=2CCCC(=O)C=23)sc4
- Standard InChI
- InChI=1S/C17H16N6O2S2/c1-23-17(20-21-22-23)27-8-9-5-13(26-7-9)14-10(6-18)16(19)25-12-4-2-3-11(24)15(12)14/h5,7,14H,2-4,8,19H2,1H3
- Stored Murcko scaffold
- n1n[nH]c(n1)SCc2csc(c2)C3C=COC4=C3[CH]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.
- 24781895#27637
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 173.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.481 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.822
- 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 · 24785426