Molecule card · MolClass #37435
24828783
24828783: 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
- 24828783Mitochondrial Fusion · compound_name
- MolClass ID
- 37435
- InChIKey
- ACROSYWKLRCRSZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1[N+](=O)[O-])C(=O)C(=C(NCc2ccccc2)[S-])[n+]3cccc(CO)c3
- Standard InChI
- InChI=1S/C23H21N3O4S/c1-16-9-10-19(12-20(16)26(29)30)22(28)21(25-11-5-8-18(14-25)15-27)23(31)24-13-17-6-3-2-4-7-17/h2-12,14,27H,13,15H2,1H3,(H-,24,28,31)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]C(=CNCc2ccccc2)[n+]3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 435.497 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.725
- 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 · 24828783