Molecule card · MolClass #48028
24787499
24787499: 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
- 24787499Mitochondrial Fusion · compound_name
- MolClass ID
- 48028
- InChIKey
- OTOCUDZQQRYCDO-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)NC(=O)NC2=C(C)N(C)C(=S)S2
- Standard InChI
- InChI=1S/C13H15N3O2S2/c1-8-11(20-13(19)16(8)2)15-12(17)14-9-4-6-10(18-3)7-5-9/h4-7H,1-3H3,(H2,14,15,17)
- Stored Murcko scaffold
- n1csc(c1)N[CH]Nc2ccccc2
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.
- 7978431#45924
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.41 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.996
- 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 · 24787499