Molecule card · MolClass #50454
17513150
17513150: 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
- 17513150Mitochondrial Fusion · compound_name
- MolClass ID
- 50454
- InChIKey
- OPGZNFXYCJZVTR-PDGQHHTCSA-N
- Canonical SMILES
- COc1ccc(cc1)C=C4C(=O)N=C(N2CCc3ccccc3(C2))S4
- Standard InChI
- InChI=1S/C20H18N2O2S/c1-24-17-8-6-14(7-9-17)12-18-19(23)21-20(25-18)22-11-10-15-4-2-3-5-16(15)13-22/h2-9,12H,10-11,13H2,1H3/b18-12-
- Stored Murcko scaffold
- N=1[CH]C(SC1N2Cc3ccccc3CC2)=Cc4ccccc4
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
- 3
- 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
- 67.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.436 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.332
- 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 · 17513150