Molecule card · MolClass #52491
847913
847913: 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
- 847913Mitochondrial Fusion · compound_name
- MolClass ID
- 52491
- InChIKey
- YHHSVLWPCFRUMQ-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1)NC(=O)CSc3nnc(c2ccco2)n3(C)
- Standard InChI
- InChI=1S/C17H18N4O3S/c1-3-23-13-8-6-12(7-9-13)18-15(22)11-25-17-20-19-16(21(17)2)14-5-4-10-24-14/h4-10H,3,11H2,1-2H3,(H,18,22)
- Stored Murcko scaffold
- n1nc([nH]c1SC[CH]Nc2ccccc2)-c3occc3
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.
- 3712240#52275
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 107.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.417 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.569
- 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 · 847913