Molecule card · MolClass #50615
17506957
17506957: 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
- 17506957Mitochondrial Fusion · compound_name
- MolClass ID
- 50615
- InChIKey
- XRFDZKJRFNOXPU-UHFFFAOYSA-N
- Canonical SMILES
- N=C(NOC(=O)N3c1ccccc1Sc2ccccc23)c4ccccc4
- Standard InChI
- InChI=1S/C20H15N3O2S/c21-19(14-8-2-1-3-9-14)22-25-20(24)23-15-10-4-6-12-17(15)26-18-13-7-5-11-16(18)23/h1-13H,(H2,21,22)
- Stored Murcko scaffold
- O([CH]N1c2ccccc2Sc3ccccc31)N[CH]c4ccccc4
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
- 3
- 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
- 90.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.419 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.315
- 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 · 17506957