Molecule card · MolClass #46727
24784708
24784708: 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
- 24784708Mitochondrial Fusion · compound_name
- MolClass ID
- 46727
- InChIKey
- HNFRCUWOHJWVCJ-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C=3C(c1ccc(OC)c(c1)OC)c2c(nc(O)s2)SC=3(C(=O)OC)
- Standard InChI
- InChI=1S/C18H17NO7S2/c1-23-9-6-5-8(7-10(9)24-2)11-12(16(20)25-3)14(17(21)26-4)27-15-13(11)28-18(22)19-15/h5-7,11H,1-4H3,(H,19,22)
- Stored Murcko scaffold
- n1csc2c1SC=CC2c3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 157.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 423.463 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.385
- 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 · 24784708