Molecule card · MolClass #50458
17513938
17513938: 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
- 17513938Mitochondrial Fusion · compound_name
- MolClass ID
- 50458
- InChIKey
- FCMXIGIBNGBWOZ-YMGXUNRSSA-N
- Canonical SMILES
- CC(=Cc1ccccc1)C=C3C(=O)N(NC(=O)c2ccc(O)cc2)C(=S)S3
- Standard InChI
- InChI=1S/C20H16N2O3S2/c1-13(11-14-5-3-2-4-6-14)12-17-19(25)22(20(26)27-17)21-18(24)15-7-9-16(23)10-8-15/h2-12,23H,1H3,(H,21,24)/b13-11+,17-12-
- Stored Murcko scaffold
- S1[CH]N([CH]C1=CC=Cc2ccccc2)N[CH]c3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 127.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.486 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.109
- 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 · 17513938