Molecule card · MolClass #44130
24820167
24820167: 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
- 24820167Mitochondrial Fusion · compound_name
- MolClass ID
- 44130
- InChIKey
- PTVPHSLWPQALCP-XFXZXTDPSA-N
- Canonical SMILES
- COc1cccc(c1)C=C2C(=O)N(C(=S)S2)N3C(=O)CCCC3(=O)
- Standard InChI
- InChI=1S/C16H14N2O4S2/c1-22-11-5-2-4-10(8-11)9-12-15(21)18(16(23)24-12)17-13(19)6-3-7-14(17)20/h2,4-5,8-9H,3,6-7H2,1H3/b12-9-
- Stored Murcko scaffold
- S1[CH]N([CH]C1=Cc2ccccc2)N3[CH]CCC[CH]3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.426 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.981
- 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 · 24820167