Molecule card · MolClass #46873
24814674
24814674: 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
- 24814674Mitochondrial Fusion · compound_name
- MolClass ID
- 46873
- InChIKey
- VLFRUAQPFZHKKQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1[N+](=O)[O-])S(=O)(=O)N2CCN(C2)C(=O)c3ccccc3
- Standard InChI
- InChI=1S/C17H17N3O5S/c1-13-7-8-15(11-16(13)20(22)23)26(24,25)19-10-9-18(12-19)17(21)14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3
- Stored Murcko scaffold
- S(c1ccccc1)N2CN([CH]c3ccccc3)CC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.401 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.514
- 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 · 24814674