Molecule card · MolClass #39176
24827920
24827920: 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
- 24827920Mitochondrial Fusion · compound_name
- MolClass ID
- 39176
- InChIKey
- DRSMBNVOEVCLIT-UHFFFAOYSA-N
- Canonical SMILES
- COCCCN2C(=O)c3c1CCCSc1sc3(NC2=S)
- Standard InChI
- InChI=1S/C13H16N2O2S3/c1-17-6-3-5-15-11(16)9-8-4-2-7-19-12(8)20-10(9)14-13(15)18/h2-7H2,1H3,(H,14,18)
- Stored Murcko scaffold
- [N]1[CH]Nc2sc3SCCCc3c2[CH]1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 127.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.477 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2
- 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 · 24827920