Molecule card · MolClass #48523
24779614
24779614: 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
- 24779614Mitochondrial Fusion · compound_name
- MolClass ID
- 48523
- InChIKey
- KQTXHOCCJXEHQQ-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc3nnc(SCC1=CC(=O)C(=CO1)OC(=O)c2ccccc2)s3
- Standard InChI
- InChI=1S/C17H13N3O5S2/c1-10(21)18-16-19-20-17(27-16)26-9-12-7-13(22)14(8-24-12)25-15(23)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,18,19,21)
- Stored Murcko scaffold
- n1nc(sc1)SCC=2OC=C(O[CH]c3ccccc3)[CH]C2
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 161.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 403.435 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.885
- 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 · 24779614