Molecule card · MolClass #45426
4251627
4251627: 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
- 4251627Mitochondrial Fusion · compound_name
- MolClass ID
- 45426
- InChIKey
- NLVLZSUFESKQCK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN2N=Cc1ccsc1C2(=O))N3CCC4(CC3)(OCCO4)
- Standard InChI
- InChI=1S/C15H17N3O4S/c19-12(17-4-2-15(3-5-17)21-6-7-22-15)10-18-14(20)13-11(9-16-18)1-8-23-13/h1,8-9H,2-7,10H2
- Stored Murcko scaffold
- N1=Cc2ccsc2[CH]N1C[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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.477
- 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 · 4251627