Molecule card · MolClass #45853
24813012
24813012: 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
- 24813012Mitochondrial Fusion · compound_name
- MolClass ID
- 45853
- InChIKey
- OOZTTXWEFPZHEH-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc1ccsc1[N+](=O)[O-])N2CCCCCC2
- Standard InChI
- InChI=1S/C12H16N2O3S2/c15-11(13-6-3-1-2-4-7-13)9-19-10-5-8-18-12(10)14(16)17/h5,8H,1-4,6-7,9H2
- Stored Murcko scaffold
- s1ccc(SC[CH]N2CCCCCC2)c1
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
- 2
- 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
- 116.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.4 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.314
- 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 · 24813012