Molecule card · MolClass #49136
24821002
24821002: 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
- 24821002Mitochondrial Fusion · compound_name
- MolClass ID
- 49136
- InChIKey
- OKAWAEDCRFHBRY-UHFFFAOYSA-N
- Canonical SMILES
- COc2cc(ccc2(NC(=O)c1cccs1))NC(=O)c3ccc(o3)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C17H13N3O6S/c1-25-13-9-10(18-16(21)12-6-7-15(26-12)20(23)24)4-5-11(13)19-17(22)14-3-2-8-27-14/h2-9H,1H3,(H,18,21)(H,19,22)
- Stored Murcko scaffold
- o1cccc1[CH]Nc2ccc(cc2)N[CH]c3sccc3
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
- 4
- 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
- 151.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.368 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.705
- 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 · 24821002