Molecule card · MolClass #48263
24837572
24837572: 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
- 24837572Mitochondrial Fusion · compound_name
- MolClass ID
- 48263
- InChIKey
- DWHSOQVVRDUICE-UHFFFAOYSA-N
- Canonical SMILES
- CCN(C(=O)CN1C=Nc2cc(ccc2(C1(=O)))[N+](=O)[O-])C3CCS(=O)(=O)C3
- Standard InChI
- InChI=1S/C16H18N4O6S/c1-2-19(12-5-6-27(25,26)9-12)15(21)8-18-10-17-14-7-11(20(23)24)3-4-13(14)16(18)22/h3-4,7,10,12H,2,5-6,8-9H2,1H3
- Stored Murcko scaffold
- N1=CN([CH]c2ccccc12)C[CH][N]C3CSCC3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 138.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.404 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.403
- 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 · 24837572