Molecule card · MolClass #48348
4252393
4252393: 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
- 4252393Mitochondrial Fusion · compound_name
- MolClass ID
- 48348
- InChIKey
- NEQUFGLUKPKZTG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCCC=2Nc1ccccc1S(=O)(=O)N=2)N3CCC4(CC3)(OCCO4)
- Standard InChI
- InChI=1S/C18H23N3O5S/c22-17(21-10-8-18(9-11-21)25-12-13-26-18)7-3-6-16-19-14-4-1-2-5-15(14)27(23,24)20-16/h1-2,4-5H,3,6-13H2,(H,19,20)
- Stored Murcko scaffold
- N=1Sc2ccccc2NC1CCC[CH]N3CCC4(OCCO4)CC3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 393.459 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.06
- 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 · 4252393