Molecule card · MolClass #46816
24837553
24837553: 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
- 24837553Mitochondrial Fusion · compound_name
- MolClass ID
- 46816
- InChIKey
- LRIVCHHVJWYYHR-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc(C(=O)COc1cccnc1[N+](=O)[O-])c(C)n3(Cc2cccs2)
- Standard InChI
- InChI=1S/C18H17N3O4S/c1-12-9-15(13(2)20(12)10-14-5-4-8-26-14)16(22)11-25-17-6-3-7-19-18(17)21(23)24/h3-9H,10-11H2,1-2H3
- Stored Murcko scaffold
- n1cccc(OC[CH]c2ccn(c2)Cc3sccc3)c1
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.412 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.929
- 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 · 24837553