Molecule card · MolClass #41852
24787594
24787594: 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
- 24787594Mitochondrial Fusion · compound_name
- MolClass ID
- 41852
- InChIKey
- PVTYDKLZQBQGRH-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C=3C(c1cc(ccc1(O))[N+](=O)[O-])c2c(nc(O)s2)SC=3(C(=O)OC)
- Standard InChI
- InChI=1S/C16H12N2O8S2/c1-25-14(20)10-9(7-5-6(18(23)24)3-4-8(7)19)11-13(17-16(22)28-11)27-12(10)15(21)26-2/h3-5,9,19H,1-2H3,(H,17,22)
- 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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 202.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 424.408 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.309
- 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 · 24787594