Molecule card · MolClass #48698
4246293
4246293: 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
- 4246293Mitochondrial Fusion · compound_name
- MolClass ID
- 48698
- InChIKey
- GKIRIDFGVQWJQP-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)S(=O)(=O)n2nc(cc2(N))OC(=O)C3CCCCC3
- Standard InChI
- InChI=1S/C17H21N3O4S/c1-12-7-9-14(10-8-12)25(22,23)20-15(18)11-16(19-20)24-17(21)13-5-3-2-4-6-13/h7-11,13H,2-6,18H2,1H3
- Stored Murcko scaffold
- n1c(O[CH]C2CCCCC2)ccn1Sc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.433 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.637
- 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 · 4246293