Molecule card · MolClass #47084
17407281
17407281: 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
- 17407281Mitochondrial Fusion · compound_name
- MolClass ID
- 47084
- InChIKey
- ZPHLMTLVXVUTHN-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCCc1cccs1)C2CC(=NO2)c3cccc(c3)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C16H15N3O4S/c20-16(17-7-6-13-5-2-8-24-13)15-10-14(18-23-15)11-3-1-4-12(9-11)19(21)22/h1-5,8-9,15H,6-7,10H2,(H,17,20)
- Stored Murcko scaffold
- N=1OC([CH]NCCc2sccc2)CC1c3ccccc3
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
- 2
- 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
- 122.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.454
- 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 · 17407281